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ZINC00921195 (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(3,,5-dimethoxyphen

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摘 要:ZINC00921195 (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(3,,5-dimethoxyphenyl)amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide,Canonical SMILES: COC1=CC(=CC(=C1)N(C(C2=CC=C(C=C2)O)C(=O)NC3CCCCC3)C(=O)CN4C5=CC=CC=C5N=,N4)OC,Isomeric SMILES: COC1=CC(=CC(=C1
[Synonyms]
ZINC00921195
[Structure]
ZINC00921195 (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(3,,5-dimethoxyphen

[ Properties Computed from Structure]
Molecular Weight543.61352 [g/mol]
Molecular FormulaC30H33N5O5
XLogP3.8
H-Bond Donor2
H-Bond Acceptor8
Rotatable Bond Count9
Tautomer Count4
Exact Mass543.248169
MonoIsotopic Mass543.248169
Topological Polar Surface Area119
Heavy Atom Count40
Formal Charge0
Complexity821
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: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(3,
5-dimethoxyphenyl)amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
Canonical SMILES: COC1=CC(=CC(=C1)N(C(C2=CC=C(C=C2)O)C(=O)NC3CCCCC3)C(=O)CN4C5=CC=CC=C5N=
N4)OC
Isomeric SMILES: COC1=CC(=CC(=C1)N([C@H](C2=CC=C(C=C2)O)C(=O)NC3CCCCC3)C(=O)CN4C5=CC=CC=
C5N=N4)OC
InChI: InChI=1/C30H33N5O5/c1-39-24-16-22(17-25(18-24)40-2)35(28(37)19-34-27-11-
7-6-10-26(27)32-33-34)29(20-12-14-23(36)15-13-20)30(38)31-21-8-4-3-5-9-
21/h6-7,10-18,21,29,36H,3-5,8-9,19H2,1-2H3,(H,31,38)/t29-/m1/s1/f/h31H

 
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