2-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 842532
• 分子式: C22H17N3O3
• 平均质量: 371.38868
• 单一同位素质量: 371.12699142
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C22H17N3O3/c26-20-13-18(17-10-4-5-11-19(17)25-20)21(27)24-14-15-7-6-12-23-22(15)28-16-8-2-1-3-9-16/h1-13H,14H2,(H,24,27)(H,25,26)
• InChIKey: YSSZJFSIUXNCNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.354142
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1064425
• LogD (pH = 7.4): 3.106507
• Log P: 3.1065085
• 摩尔折射率: 107.0073 cm^3
• 极化性: 40.0578 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 2.16
• LOG S: -3.75
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5