3-(4-methoxyphenyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 350332
• 分子式: C23H22N6O2
• 平均质量: 414.45978
• 单一同位素质量: 414.18042397
• SMILES: n1(nnnc1)c1cc(C(=O)N(CCc2ncccc2)C)cc(c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(cc(c1)n1cnnn1)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C23H22N6O2/c1-28(12-10-20-5-3-4-11-24-20)23(30)19-13-18(17-6-8-22(31-2)9-7-17)14-21(15-19)29-16-25-26-27-29/h3-9,11,13-16H,10,12H2,1-2H3
• InChIKey: LCMUPEBWXQPNGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: 4'-methoxy-N-methyl-N-[2-(2-pyridinyl)ethyl]-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.579529
• LogD (pH = 7.4): 2.6229177
• Log P: 2.623502
• 摩尔折射率: 120.097 cm^3
• 极化性: 46.17411 Å^3
• 极化表面积: 86.03 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: 0
• Log P: 2.21
• LOG S: -4.66
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6