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

• ChemBase编号: 528662
• 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)NCc1cc(c2nnn[nH]2)ccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H18N6O2/c1-25-16-7-6-15(27-2)9-14(16)10-17(25)19(26)20-11-12-4-3-5-13(8-12)18-21-23-24-22-18/h3-10H,11H2,1-2H3,(H,20,26)(H,21,22,23,24)
• InChIKey: ZDEGZUXQZCLAKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.24
• LOG S: -3.75
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 114.3318 cm^3
• 极化性: 39.412006 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.291821
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0476211
• LogD (pH = 7.4): 0.5389118
• Log P: 2.1373632