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

• ChemBase编号: 549265
• 分子式: C17H17ClN2O3
• 平均质量: 332.78148
• 单一同位素质量: 332.09277009
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(OC)ccc2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1c[nH]c(=O)c(c1)Cl)C1CC1
• InChI: InChI=1S/C17H17ClN2O3/c1-23-14-4-2-3-11(7-14)10-20(13-5-6-13)17(22)12-8-15(18)16(21)19-9-12/h2-4,7-9,13H,5-6,10H2,1H3,(H,19,21)
• InChIKey: JFFLKSXVHDBMJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.785407
• LogD (pH = 7.4): 1.7799917
• Log P: 1.7854773
• 摩尔折射率: 88.7384 cm^3
• 极化性: 33.609154 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: 0.59
• LOG S: -2.13
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5