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

• ChemBase编号: 760082
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: COCC(N(C(=O)c1cc(=O)[nH]c2c1ccc(c2)F)C)c1ccccn1
• InChI: InChI=1S/C19H18FN3O3/c1-23(17(11-26-2)15-5-3-4-8-21-15)19(25)14-10-18(24)22-16-9-12(20)6-7-13(14)16/h3-10,17H,11H2,1-2H3,(H,22,24)
• InChIKey: KOADHRYOYHJCON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.988638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6122481
• LogD (pH = 7.4): 1.6244355
• Log P: 1.6245943
• 摩尔折射率: 95.8327 cm^3
• 极化性: 35.645397 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.38
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5