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

• ChemBase编号: 573584
• 分子式: C24H23N5O2
• 平均质量: 413.47172
• 单一同位素质量: 413.185175
• SMILES: n1(nnnc1)c1cc(C(=O)NCCc2ccc(cc2)OC)cc(c1)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cc(cc(c1)n1cnnn1)c1ccc(cc1)C
• InChI: InChI=1S/C24H23N5O2/c1-17-3-7-19(8-4-17)20-13-21(15-22(14-20)29-16-26-27-28-29)24(30)25-12-11-18-5-9-23(31-2)10-6-18/h3-10,13-16H,11-12H2,1-2H3,(H,25,30)
• InChIKey: HUCFRNFPVSENCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.101096
• LogD (pH = 7.4): 4.101096
• Log P: 4.101096
• 摩尔折射率: 122.9762 cm^3
• 极化性: 47.01022 Å^3
• 极化表面积: 81.93 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: 4.79
• LOG S: -6.66
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6