5-chloro-N-methyl-2-oxo-N-(quinolin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 718048
• 分子式: C17H14ClN3O2
• 平均质量: 327.76496
• 单一同位素质量: 327.07745438
• SMILES: c1(C(=O)N(Cc2nc3c(cc2)cccc3)C)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C17H14ClN3O2/c1-21(17(23)14-8-12(18)9-19-16(14)22)10-13-7-6-11-4-2-3-5-15(11)20-13/h2-9H,10H2,1H3,(H,19,22)
• InChIKey: FNCYQJKYEIVPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-methyl-2-oxo-N-(quinolin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-methyl-2-oxo-N-(quinolin-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-methyl-2-oxo-N-(quinolin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.237234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.712068
• LogD (pH = 7.4): 1.7111006
• Log P: 1.7167106
• 摩尔折射率: 88.4631 cm^3
• 极化性: 34.703754 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.04
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3