3-(3,4-dimethoxyphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 408032
• 分子式: C26H25N5O3
• 平均质量: 455.5084
• 单一同位素质量: 455.19573969
• SMILES: n1(nnnc1)c1cc(C(=O)NC2c3c(CCC2)cccc3)cc(c2cc(c(cc2)OC)OC)c1
• Canonical SMILES: COc1cc(ccc1OC)c1cc(cc(c1)n1cnnn1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C26H25N5O3/c1-33-24-11-10-18(15-25(24)34-2)19-12-20(14-21(13-19)31-16-27-29-30-31)26(32)28-23-9-5-7-17-6-3-4-8-22(17)23/h3-4,6,8,10-16,23H,5,7,9H2,1-2H3,(H,28,32)
• InChIKey: BDQVLDCXKQHQEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: 3',4'-dimethoxy-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 15.258965
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.130135
• LogD (pH = 7.4): 4.1301355
• Log P: 4.1301355
• 摩尔折射率: 131.825 cm^3
• 极化性: 50.624283 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.88
• LOG S: -6.35
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 4