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

• ChemBase编号: 464185
• 分子式: C27H28N4O4S
• 平均质量: 504.60062
• 单一同位素质量: 504.1831264
• SMILES: n1(c(nnc1CNC(=O)c1cc(c(cc1)OC)OC)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2ccc(c(c2)OC)OC)nnc1SCCc1ccccc1
• InChI: InChI=1S/C27H28N4O4S/c1-33-22-11-7-10-21(17-22)31-25(29-30-27(31)36-15-14-19-8-5-4-6-9-19)18-28-26(32)20-12-13-23(34-2)24(16-20)35-3/h4-13,16-17H,14-15,18H2,1-3H3,(H,28,32)
• InChIKey: BUBIMOJDKPDHEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -7.32
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1
• Log P: 3.85

JChem

• 摩尔折射率: 153.1759 cm^3
• 极化性: 54.626568 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
• Acid pKa: 14.514978
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.3967094
• LogD (pH = 7.4): 4.396724
• Log P: 4.396724