7-fluoro-2-oxo-N-[phenyl(pyridin-4-yl)methyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 512815
• 分子式: C22H16FN3O2
• 平均质量: 373.3797432
• 单一同位素质量: 373.12265499
• SMILES: c1(C(=O)NC(c2ccncc2)c2ccccc2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H16FN3O2/c23-16-6-7-17-18(13-20(27)25-19(17)12-16)22(28)26-21(14-4-2-1-3-5-14)15-8-10-24-11-9-15/h1-13,21H,(H,25,27)(H,26,28)
• InChIKey: AIRMDXDWBCQXOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.330955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.832424
• LogD (pH = 7.4): 2.9371386
• Log P: 2.938706
• 摩尔折射率: 104.9522 cm^3
• 极化性: 38.973003 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: 2.82
• LOG S: -3.03
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4