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

• ChemBase编号: 546454
• 分子式: C27H28N4O4S
• 平均质量: 504.60062
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC传统名: 2,3-dimethoxy-N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}benzamide
• 别名: 2,3-dimethoxy-N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.628997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.3967094
• LogD (pH = 7.4): 4.3967237
• Log P: 4.396724
• 摩尔折射率: 153.1759 cm^3
• 极化性: 54.629272 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.78
• LOG S: -7.31
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8