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

• ChemBase编号: 355152
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)NCCSc1nnnn1C)c(n2C)C
• InChI: InChI=1S/C16H20N6O2S/c1-10-14(12-9-11(24-4)5-6-13(12)21(10)2)15(23)17-7-8-25-16-18-19-20-22(16)3/h5-6,9H,7-8H2,1-4H3,(H,17,23)
• InChIKey: LJURGOXIFQRWAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.622491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6458586
• LogD (pH = 7.4): 1.6458588
• Log P: 1.6458588
• 摩尔折射率: 111.6302 cm^3
• 极化性: 37.60402 Å^3
• 极化表面积: 86.86 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.6
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6