N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 642717
• 分子式: C16H17ClN2O3
• 平均质量: 320.77078
• 单一同位素质量: 320.09277009
• SMILES: c1(C(=O)N(Cc2c(ccc(c2)Cl)OC)CC)c[nH]c(=O)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(=O)[nH]c1)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C16H17ClN2O3/c1-3-19(16(21)11-4-7-15(20)18-9-11)10-12-8-13(17)5-6-14(12)22-2/h4-9H,3,10H2,1-2H3,(H,18,20)
• InChIKey: PZBSVSSQVVVGQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-ethyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.587076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.619976
• LogD (pH = 7.4): 1.6197298
• Log P: 1.6199797
• 摩尔折射率: 86.2893 cm^3
• 极化性: 32.51273 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.14
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5