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

• ChemBase编号: 734371
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C15H18N6O2S/c1-20-12-5-4-11(23-3)8-10(12)9-13(20)14(22)16-6-7-24-15-17-18-19-21(15)2/h4-5,8-9H,6-7H2,1-3H3,(H,16,22)
• InChIKey: KRSMNAYFTNIYIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.979643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3662984
• LogD (pH = 7.4): 1.3662986
• Log P: 1.3662986
• 摩尔折射率: 106.358 cm^3
• 极化性: 35.844734 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: 1.07
• LOG S: -2.64
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6