N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyridine-3-sulfonamide

• ChemBase编号: 414294
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: S(=O)(=O)(c1cnccc1)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNS(=O)(=O)c1cccnc1)C
• InChI: InChI=1S/C18H21N3O2S/c1-4-17-13(3)16-9-12(2)8-14(18(16)21-17)10-20-24(22,23)15-6-5-7-19-11-15/h5-9,11,20-21H,4,10H2,1-3H3
• InChIKey: QRNKUMLGJLZZOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyridine-3-sulfonamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyridine-3-sulfonamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyridine-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.452486
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1573837
• LogD (pH = 7.4): 3.1540487
• Log P: 3.1574419
• 摩尔折射率: 96.4109 cm^3
• 极化性: 38.469337 Å^3
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.68
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4