N-[4-(1-methyl-1H-indol-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide

• ChemBase编号: 411241
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(n(c2c(c1)cccc2)C)C1c2c(NC(=O)C1)cc(NS(=O)(=O)C)cc2
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1cc2c(n1C)cccc2)NS(=O)(=O)C
• InChI: InChI=1S/C19H19N3O3S/c1-22-17-6-4-3-5-12(17)9-18(22)15-11-19(23)20-16-10-13(7-8-14(15)16)21-26(2,24)25/h3-10,15,21H,11H2,1-2H3,(H,20,23)
• InChIKey: HJIGOAIAYUQTDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1-methyl-1H-indol-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide
• IUPAC传统名: N-[4-(1-methylindol-2-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]methanesulfonamide
• 别名: N-[4-(1-methyl-1H-indol-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.466019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4750249
• LogD (pH = 7.4): 1.4717772
• Log P: 1.4750665
• 摩尔折射率: 101.4504 cm^3
• 极化性: 40.01213 Å^3
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.7
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 2