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

• ChemBase编号: 316564
• 分子式: C25H25N5O4
• 平均质量: 459.4971
• 单一同位素质量: 459.19065431
• SMILES: n1(nnnc1)c1cc(C(=O)NCCc2cc(c(cc2)OC)OC)cc(c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(cc(c1)n1cnnn1)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H25N5O4/c1-32-22-7-5-18(6-8-22)19-13-20(15-21(14-19)30-16-27-28-29-30)25(31)26-11-10-17-4-9-23(33-2)24(12-17)34-3/h4-9,12-16H,10-11H2,1-3H3,(H,26,31)
• InChIKey: YANPFZLOGZCKPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.197866
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.2723322
• LogD (pH = 7.4): 3.2723324
• Log P: 3.2723324
• 摩尔折射率: 130.8614 cm^3
• 极化性: 50.261242 Å^3
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.9
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 6