5-methoxy-1-methyl-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 562189
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1n(nnn1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H18N6O2/c1-24-16-9-8-15(27-2)10-13(16)11-17(24)19(26)20-12-18-21-22-23-25(18)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,20,26)
• InChIKey: DYBQKRKMYPEASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.678021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.967394
• LogD (pH = 7.4): 1.967394
• Log P: 1.967394
• 摩尔折射率: 103.2315 cm^3
• 极化性: 39.409687 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.59
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5