N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,2-dimethyl-1H-imidazole-4-sulfonamide

• ChemBase编号: 364318
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(S(=O)(=O)NCc2c3[nH]c(c(c3cc(c2)C)C)CC)nc(n(c1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNS(=O)(=O)c1cn(c(n1)C)C)C
• InChI: InChI=1S/C18H24N4O2S/c1-6-16-12(3)15-8-11(2)7-14(18(15)21-16)9-19-25(23,24)17-10-22(5)13(4)20-17/h7-8,10,19,21H,6,9H2,1-5H3
• InChIKey: QVCGQRKRLKEWHD-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]-1,2-dimethyl-1H-imidazole-4-sulfonamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,2-dimethylimidazole-4-sulfonamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,2-dimethyl-1H-imidazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.761464
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1938274
• LogD (pH = 7.4): 3.1808567
• Log P: 3.1978426
• 摩尔折射率: 101.1735 cm^3
• 极化性: 39.71542 Å^3
• 极化表面积: 79.78 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: 2.24
• LOG S: -3.74
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4