2,3-dimethoxy-N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase ID: 546454
• Molecular Formular: C27H28N4O4S
• Molecular Mass: 504.60062
• Monoisotopic Mass: 504.1831264
• SMILES: n1(c(nnc1CNC(=O)c1c(c(OC)ccc1)OC)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2cccc(c2OC)OC)nnc1SCCc1ccccc1
• InChI: InChI=1S/C27H28N4O4S/c1-33-21-12-7-11-20(17-21)31-24(29-30-27(31)36-16-15-19-9-5-4-6-10-19)18-28-26(32)22-13-8-14-23(34-2)25(22)35-3/h4-14,17H,15-16,18H2,1-3H3,(H,28,32)
• InChIKey: QRAFDQDLYSTSRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC Traditional name: 2,3-dimethoxy-N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}benzamide
• Synonyms: 2,3-dimethoxy-N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.628997
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.3967094
• LogD (pH = 7.4): 4.3967237
• Log P: 4.396724
• Molar Refractivity: 153.1759 cm^3
• Polarizability: 54.629272 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.78
• LOG S: -7.31
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 8