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

• ChemBase编号: 349689
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: n1(nnnc1)c1cc(c2c(c(c(cc2)OC)OC)OC)cc(C(=O)NC2c3c(CCC2)cccc3)c1
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1cc(cc(c1)n1cnnn1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C27H27N5O4/c1-34-24-12-11-22(25(35-2)26(24)36-3)18-13-19(15-20(14-18)32-16-28-30-31-32)27(33)29-23-10-6-8-17-7-4-5-9-21(17)23/h4-5,7,9,11-16,23H,6,8,10H2,1-3H3,(H,29,33)
• InChIKey: OQYYXAOENNEIQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.210019
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.9724638
• LogD (pH = 7.4): 3.972464
• Log P: 3.972464
• 摩尔折射率: 138.2882 cm^3
• 极化性: 53.142597 Å^3
• 极化表面积: 100.39 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: 8
• 质子供体: 1
• Log P: 4.3
• LOG S: -6.72
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 4