N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 710901
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NC(c1ncccc1C)C1CC1
• Canonical SMILES: Cc1cccnc1C(C1CC1)NC(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C20H18FN3O2/c1-11-4-3-9-22-17(11)18(12-7-8-12)24-20(26)15-10-16(25)13-5-2-6-14(21)19(13)23-15/h2-6,9-10,12,18H,7-8H2,1H3,(H,23,25)(H,24,26)
• InChIKey: QQMOHUPCSRKMGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-8-fluoro-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.327985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1787133
• LogD (pH = 7.4): 2.9164882
• Log P: 3.2312193
• 摩尔折射率: 97.9213 cm^3
• 极化性: 35.895203 Å^3
• 极化表面积: 71.09 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: 3.12
• LOG S: -3.13
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4