N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-7-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 735181
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: c1(C(=O)NC(C2CC2)c2nc(ccc2)C)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)NC(c1cccc(n1)C)C1CC1
• InChI: InChI=1S/C20H18FN3O2/c1-11-3-2-4-16(22-11)19(12-5-6-12)24-20(26)15-10-18(25)23-17-9-13(21)7-8-14(15)17/h2-4,7-10,12,19H,5-6H2,1H3,(H,23,25)(H,24,26)
• InChIKey: JHCBTXAPQATECU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-7-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-7-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.5695915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.290128
• LogD (pH = 7.4): 2.3588855
• Log P: 2.3598413
• 摩尔折射率: 96.426 cm^3
• 极化性: 35.965736 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: 2.12
• LOG S: -2.27
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4