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ZINC00925395,ASN 02325158,AG-690/40754131, N-(2-methoxyphenyl)-2-[[4-(

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摘 要:ZINC00925395,ASN 02325158,AG-690/40754131, N-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-[[(4-methoxyphenyl)amino],methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide,Canonical SMILES: COC1=CC=C(C=C1)NCC2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)NC4=CC=CC=C4OC,InChI:
[Synonyms]
ZINC00925395
ASN 02325158
AG-690/40754131

[Structure]
ZINC00925395,ASN 02325158,AG-690/40754131, N-(2-methoxyphenyl)-2-[[4-(

[ Properties Computed from Structure]
Molecular Weight505.58868 [g/mol]
Molecular FormulaC26H27N5O4S
XLogP5.3
H-Bond Donor2
H-Bond Acceptor8
Rotatable Bond Count11
Tautomer Count2
Exact Mass505.178375
MonoIsotopic Mass505.178375
Topological Polar Surface Area99.5
Heavy Atom Count36
Formal Charge0
Complexity660
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: N-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-[[(4-methoxyphenyl)amino]
methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: COC1=CC=C(C=C1)NCC2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)NC4=CC=CC=C4OC
InChI: InChI=1/C26H27N5O4S/c1-33-20-12-8-18(9-13-20)27-16-24-29-30-26(31(24)19-
10-14-21(34-2)15-11-19)36-17-25(32)28-22-6-4-5-7-23(22)35-3/h4-15,27H,
16-17H2,1-3H3,(H,28,32)/f/h28H

 
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