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(3R)-3-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,,4-triazol-3-

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摘 要: (3R)-3-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide,Canonical SMILES: COC1=CC=C(C=C1)C2=NC(=NN2)SC(CC(=O)NCC3CCCO3)C4=CC=C(C=C4)OC,Isomeric SMILES: COC1=CC=C(C=C1)C2=NC(=NN2)S[C@H
[Synonyms]

[Structure]
 (3R)-3-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,,4-triazol-3-

[ Properties Computed from Structure]
Molecular Weight468.56852 [g/mol]
Molecular FormulaC24H28N4O4S
XLogP3.8
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count10
Tautomer Count6
Exact Mass468.183126
MonoIsotopic Mass468.183126
Topological Polar Surface Area98.4
Heavy Atom Count33
Formal Charge0
Complexity599
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (3R)-3-(4-methoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,
4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
Canonical SMILES: COC1=CC=C(C=C1)C2=NC(=NN2)SC(CC(=O)NCC3CCCO3)C4=CC=C(C=C4)OC
Isomeric SMILES: COC1=CC=C(C=C1)C2=NC(=NN2)S[C@H](CC(=O)NC[C@@H]3CCCO3)C4=CC=C(C=C4)OC
InChI: InChI=1/C24H28N4O4S/c1-30-18-9-5-16(6-10-18)21(14-22(29)25-15-20-4-3-13-
32-20)33-24-26-23(27-28-24)17-7-11-19(31-2)12-8-17/h5-12,20-21H,3-4,
13-15H2,1-2H3,(H,25,29)(H,26,27,28)/t20-,21+/m0/s1/f/h25,27H

 
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