N-[(2,6-dimethoxyphenyl)methyl]-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzamide

• ChemBase编号: 350170
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NCc2c(OC)cccc2OC)cc1
• Canonical SMILES: COc1cccc(c1CNC(=O)c1ccc(cc1)Cn1nnnc1C)OC
• InChI: InChI=1S/C19H21N5O3/c1-13-21-22-23-24(13)12-14-7-9-15(10-8-14)19(25)20-11-16-17(26-2)5-4-6-18(16)27-3/h4-10H,11-12H2,1-3H3,(H,20,25)
• InChIKey: MCHTXNWSQQZZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-dimethoxyphenyl)methyl]-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzamide
• IUPAC传统名: N-[(2,6-dimethoxyphenyl)methyl]-4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzamide
• 别名: N-(2,6-dimethoxybenzyl)-4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.731654
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6836958
• LogD (pH = 7.4): 1.6836965
• Log P: 1.6836965
• 摩尔折射率: 114.102 cm^3
• 极化性: 37.837048 Å^3
• 极化表面积: 91.16 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: 1
• Log P: 1.35
• LOG S: -3.03
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7