(2S)-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 786170
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)[C@@H](n1nnnc1)C)C)c1ccccc1
• Canonical SMILES: O=C([C@@H](n1cnnn1)C)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-13-9-17(11-22-21(28)15(3)27-12-23-25-26-27)20-18(10-13)14(2)19(24-20)16-7-5-4-6-8-16/h4-10,12,15,24H,11H2,1-3H3,(H,22,28)/t15-/m0/s1
• InChIKey: XKTMCMTYFASVDM-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: (2S)-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: (2S)-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.136106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.233497
• LogD (pH = 7.4): 3.2334971
• Log P: 3.2334971
• 摩尔折射率: 121.6272 cm^3
• 极化性: 43.24851 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.72
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5