当前位置: 首页 » 资料 » 化学物质数据库 » ethyl,1-[(S)-[2-(benzoylamino)-4,,5-dimethylthiophen-3-yl]-pyridin-3-

ethyl,1-[(S)-[2-(benzoylamino)-4,,5-dimethylthiophen-3-yl]-pyridin-3-

放大字体  缩小字体 更新日期:2018-05-08  浏览次数:5
摘 要: ethyl,1-[(S)-[2-(benzoylamino)-4,,5-dimethylthiophen-3-yl]-pyridin-3-ylmethyl]piperidine-4-carboxylate,Canonical SMILES: CCOC(=O)C1CCN(CC1)C(C2=CN=CC=C2)C3=C(SC(=C3C)C)NC(=O)C4=CC=CC=C4,Isomeric SMILES: CCOC(=O)C1CCN(CC1)[C@@H](C2=CN=CC=C2)C3=C(SC(=
[Synonyms]

[Structure]
 ethyl,1-[(S)-[2-(benzoylamino)-4,,5-dimethylthiophen-3-yl]-pyridin-3-

[ Properties Computed from Structure]
Molecular Weight477.61834 [g/mol]
Molecular FormulaC27H31N3O3S
XLogP3.1
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count3
Exact Mass477.208613
MonoIsotopic Mass477.208613
Topological Polar Surface Area71.5
Heavy Atom Count34
Formal Charge0
Complexity678
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
1-[(S)-[2-(benzoylamino)-4,
5-dimethylthiophen-3-yl]-pyridin-3-ylmethyl]piperidine-4-carboxylate
Canonical SMILES: CCOC(=O)C1CCN(CC1)C(C2=CN=CC=C2)C3=C(SC(=C3C)C)NC(=O)C4=CC=CC=C4
Isomeric SMILES: CCOC(=O)C1CCN(CC1)[C@@H](C2=CN=CC=C2)C3=C(SC(=C3C)C)NC(=O)C4=CC=CC=C4
InChI: InChI=1/C27H31N3O3S/c1-4-33-27(32)21-12-15-30(16-13-21)24(22-11-8-14-28-
17-22)23-18(2)19(3)34-26(23)29-25(31)20-9-6-5-7-10-20/h5-11,14,17,21,
24H,4,12-13,15-16H2,1-3H3,(H,29,31)/t24-/m0/s1/f/h29H

 
本文导航:
  • (1) ethyl,1-[(S)-[2-(benzoylamino)-4,,5-dimethylthiophen-3-yl]-pyridin-3-
  • 下一篇:鳖甲
  • 上一篇:暂无
 
[ 资料搜索 ]  [ 加入收藏 ]  [ 告诉好友 ]  [ 打印本文 ]  [ 关闭窗口 ]

 

 
推荐图文
推荐资料
热门关注