5-chloro-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 657264
• 分子式: C18H16ClN3O3
• 平均质量: 357.79094
• 单一同位素质量: 357.08801907
• SMILES: c1(c(=O)[nH]cc(c1)Cl)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C18H16ClN3O3/c1-11-5-6-12-3-2-4-15(16(12)22-11)25-8-7-20-17(23)14-9-13(19)10-21-18(14)24/h2-6,9-10H,7-8H2,1H3,(H,20,23)(H,21,24)
• InChIKey: UBGFZXRYDKUETC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.23822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.458537
• LogD (pH = 7.4): 1.4569203
• Log P: 1.4625093
• 摩尔折射率: 94.6197 cm^3
• 极化性: 37.16074 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: 0.51
• LOG S: -2.24
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5