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ASN 02325063 2-[[4-(4-methoxyphenyl)-5-[[(4-methylphenyl)amino]methyl]

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摘 要:ASN 02325063 2-[[4-(4-methoxyphenyl)-5-[[(4-methylphenyl)amino]methyl]-1,2,,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide,Canonical SMILES: CC1=CC=C(C=C1)NCC2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)NC4=CC=CC(=C4)C,InChI: InChI=1/C26H27N5O2S/c1-18-7-9-2
[Synonyms]
ASN 02325063
[Structure]
ASN 02325063 2-[[4-(4-methoxyphenyl)-5-[[(4-methylphenyl)amino]methyl]

[ Properties Computed from Structure]
Molecular Weight473.58988 [g/mol]
Molecular FormulaC26H27N5O2S
XLogP6.3
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count9
Tautomer Count2
Exact Mass473.188546
MonoIsotopic Mass473.188546
Topological Polar Surface Area81.1
Heavy Atom Count34
Formal Charge0
Complexity624
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-[[4-(4-methoxyphenyl)-5-[[(4-methylphenyl)amino]methyl]-1,2,
4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
Canonical SMILES: CC1=CC=C(C=C1)NCC2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)NC4=CC=CC(=C4)C
InChI: InChI=1/C26H27N5O2S/c1-18-7-9-20(10-8-18)27-16-24-29-30-26(31(24)22-11-
13-23(33-3)14-12-22)34-17-25(32)28-21-6-4-5-19(2)15-21/h4-15,27H,
16-17H2,1-3H3,(H,28,32)/f/h28H

 
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