2-(1H-1,2,4-triazol-3-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide

• ChemBase编号: 399403
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCc2cc(c(c(c2)OC)OC)OC)cccc1
• Canonical SMILES: COc1cc(CNC(=O)c2ccccc2c2n[nH]cn2)cc(c1OC)OC
• InChI: InChI=1S/C19H20N4O4/c1-25-15-8-12(9-16(26-2)17(15)27-3)10-20-19(24)14-7-5-4-6-13(14)18-21-11-22-23-18/h4-9,11H,10H2,1-3H3,(H,20,24)(H,21,22,23)
• InChIKey: BUVUBEYNJARQQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,2,4-triazol-3-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
• IUPAC传统名: 2-(1H-1,2,4-triazol-3-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
• 别名: 2-(1H-1,2,4-triazol-3-yl)-N-(3,4,5-trimethoxybenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.829065
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1136553
• LogD (pH = 7.4): 2.098316
• Log P: 2.1138937
• 摩尔折射率: 112.3079 cm^3
• 极化性: 38.370968 Å^3
• 极化表面积: 98.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.02
• 极化表面积: 98.36 Å^2
• 可自由旋转的化学键: 7