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ASN 02324397 N-(2,,3-dimethylphenyl)-2-[[5-[[(4-fluorophenyl)amino]met

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摘 要:ASN 02324397 N-(2,,3-dimethylphenyl)-2-[[5-[[(4-fluorophenyl)amino]methyl]-4-(4-,methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide,Canonical SMILES: CC1=C(C(=CC=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)CNC4=CC=C(C=C4)F)C,InChI: InChI=1/C26H26FN5O2S/c1
[Synonyms]
ASN 02324397
[Structure]
ASN 02324397 N-(2,,3-dimethylphenyl)-2-[[5-[[(4-fluorophenyl)amino]met

[ Properties Computed from Structure]
Molecular Weight491.580343 [g/mol]
Molecular FormulaC26H26FN5O2S
XLogP6.2
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count9
Tautomer Count2
Exact Mass491.179124
MonoIsotopic Mass491.179124
Topological Polar Surface Area81.1
Heavy Atom Count35
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,
3-dimethylphenyl)-2-[[5-[[(4-fluorophenyl)amino]methyl]-4-(4-
methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: CC1=C(C(=CC=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)CNC4=CC=C(C=C4)F)C
InChI: InChI=1/C26H26FN5O2S/c1-17-5-4-6-23(18(17)2)29-25(33)16-35-26-31-30-24
(15-28-20-9-7-19(27)8-10-20)32(26)21-11-13-22(34-3)14-12-21/h4-14,28H,
15-16H2,1-3H3,(H,29,33)/f/h29H

 
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