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

• ChemBase编号: 717168
• 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)NCCc2cc(c(cc2)OC)OC)cc(c1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1cc(cc(c1)n1cnnn1)c1ccccc1
• InChI: InChI=1S/C24H23N5O3/c1-31-22-9-8-17(12-23(22)32-2)10-11-25-24(30)20-13-19(18-6-4-3-5-7-18)14-21(15-20)29-16-26-27-28-29/h3-9,12-16H,10-11H2,1-2H3,(H,25,30)
• InChIKey: ISAZLDFDRDCXRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.189665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4300034
• LogD (pH = 7.4): 3.4300036
• Log P: 3.4300036
• 摩尔折射率: 124.3982 cm^3
• 极化性: 47.751125 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.03
• LOG S: -6.05
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6