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Oprea1_755159,ZINC00924631,ASN 02993302, 2-[[5-[2-(1H-benzimidazol-2-y

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摘 要:Oprea1_755159,ZINC00924631,ASN 02993302, 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide,Canonical SMILES: CCOC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CCC4=NC5=CC=CC=C5N4,InChI: InChI=1/C27H2
[Synonyms]
Oprea1_755159
ZINC00924631
ASN 02993302

[Structure]
Oprea1_755159,ZINC00924631,ASN 02993302, 2-[[5-[2-(1H-benzimidazol-2-y

[ Properties Computed from Structure]
Molecular Weight498.59934 [g/mol]
Molecular FormulaC27H26N6O2S
XLogP5.7
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count10
Tautomer Count4
Exact Mass498.183795
MonoIsotopic Mass498.183795
Topological Polar Surface Area97.7
Heavy Atom Count36
Formal Charge0
Complexity687
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,
4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
Canonical SMILES: CCOC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CCC4=NC5=CC=CC=C5N4
InChI: InChI=1/C27H26N6O2S/c1-2-35-21-14-12-19(13-15-21)28-26(34)18-36-27-32-
31-25(33(27)20-8-4-3-5-9-20)17-16-24-29-22-10-6-7-11-23(22)30-24/h3-15H,
2,16-18H2,1H3,(H,28,34)(H,29,30)/f/h28-29H

 
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