7-fluoro-2-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]quinoline-4-carboxamide

• ChemBase编号: 706940
• 分子式: C15H18FN3O3S
• 平均质量: 339.3851232
• 单一同位素质量: 339.10529067
• SMILES: S(=O)(=O)(N(CCNC(=O)c1c2c(nc(c1)C)cc(cc2)F)C)C
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCCN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C15H18FN3O3S/c1-10-8-13(12-5-4-11(16)9-14(12)18-10)15(20)17-6-7-19(2)23(3,21)22/h4-5,8-9H,6-7H2,1-3H3,(H,17,20)
• InChIKey: MJLVBXJIUXBGLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-{2-[methyl(methylsulfonyl)amino]ethyl}quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.030712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21860382
• LogD (pH = 7.4): 0.21985067
• Log P: 0.2198666
• 摩尔折射率: 84.6536 cm^3
• 极化性: 33.921974 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.5
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4