当前位置: 首页 » 资料 » 化学物质数据库 » ZINC00921470 (3S)-N-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)sulfon

ZINC00921470 (3S)-N-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)sulfon

放大字体  缩小字体 更新日期:2018-05-08  浏览次数:3
摘 要:ZINC00921470 (3S)-N-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,,4-dihydro-1H-isoquinoline-3-carboxamide,Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3CC2C(=O)NCC4=CC=C(C=C4)OC,Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C
[Synonyms]
ZINC00921470
[Structure]
ZINC00921470 (3S)-N-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)sulfon

[ Properties Computed from Structure]
Molecular Weight450.54994 [g/mol]
Molecular FormulaC25H26N2O4S
XLogP4
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count2
Exact Mass450.161328
MonoIsotopic Mass450.161328
Topological Polar Surface Area75.7
Heavy Atom Count32
Formal Charge0
Complexity721
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: (3S)-N-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,
4-dihydro-1H-isoquinoline-3-carboxamide
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3CC2C(=O)NCC4=CC=C(C=C4)OC
Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)NCC4=CC=C(C=C4)OC
InChI: InChI=1/C25H26N2O4S/c1-18-7-13-23(14-8-18)32(29,
30)27-17-21-6-4-3-5-20(21)15-24(27)25(28)26-16-19-9-11-22(31-2)12-10-19/
h3-14,24H,15-17H2,1-2H3,(H,26,28)/t24-/m0/s1/f/h26H

 
本文导航:
  • (1) ZINC00921470 (3S)-N-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)sulfon
  • 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