N-[5-(8-methoxy-2-methylquinolin-5-yl)pyridin-2-yl]methanesulfonamide

• ChemBase编号: 349097
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: S(=O)(=O)(Nc1ncc(c2c3c(nc(cc3)C)c(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ccc(nc1)NS(=O)(=O)C
• InChI: InChI=1S/C17H17N3O3S/c1-11-4-6-14-13(7-8-15(23-2)17(14)19-11)12-5-9-16(18-10-12)20-24(3,21)22/h4-10H,1-3H3,(H,18,20)
• InChIKey: JFCQLKDMSMSDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(8-methoxy-2-methylquinolin-5-yl)pyridin-2-yl]methanesulfonamide
• IUPAC传统名: N-[5-(8-methoxy-2-methylquinolin-5-yl)pyridin-2-yl]methanesulfonamide
• 别名: N-[5-(8-methoxy-2-methylquinolin-5-yl)pyridin-2-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.6943855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4965343
• LogD (pH = 7.4): 1.3478346
• Log P: 1.501749
• 摩尔折射率: 91.01 cm^3
• 极化性: 38.4259 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.0
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 3