N-{1-[(4-chlorophenyl)methyl]cyclopropyl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 400092
• 分子式: C17H17ClN2O2
• 平均质量: 316.78208
• 单一同位素质量: 316.09785547
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NC1(CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CC1(CC1)NC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C17H17ClN2O2/c1-20-10-2-3-14(16(20)22)15(21)19-17(8-9-17)11-12-4-6-13(18)7-5-12/h2-7,10H,8-9,11H2,1H3,(H,19,21)
• InChIKey: GQPFYHIKONYDOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]cyclopropyl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]cyclopropyl}-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-[1-(4-chlorobenzyl)cyclopropyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.9

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.318369
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2510264
• LogD (pH = 7.4): 2.2510266
• Log P: 2.2510269
• 摩尔折射率: 87.0084 cm^3
• 极化性: 32.93425 Å^3
• 极化表面积: 49.41 Å^2