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

• ChemBase编号: 315762
• 分子式: C24H23N5O3
• 平均质量: 429.47112
• 单一同位素质量: 429.18008962
• SMILES: n1(nnnc1)c1cc(C(=O)NCc2c(c(OC)ccc2)OC)cc(c1)c1ccc(cc1)C
• Canonical SMILES: COc1cccc(c1OC)CNC(=O)c1cc(cc(c1)n1cnnn1)c1ccc(cc1)C
• InChI: InChI=1S/C24H23N5O3/c1-16-7-9-17(10-8-16)19-11-20(13-21(12-19)29-15-26-27-28-29)24(30)25-14-18-5-4-6-22(31-2)23(18)32-3/h4-13,15H,14H2,1-3H3,(H,25,30)
• InChIKey: DMLOTRADVDEERX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.090987
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6547637
• LogD (pH = 7.4): 3.654764
• Log P: 3.654764
• 摩尔折射率: 124.6844 cm^3
• 极化性: 47.66988 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: 7
• 质子供体: 1
• Log P: 4.4
• LOG S: -5.93
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5