N-[1-(4-chlorophenyl)cyclobutyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 782966
• 分子式: C18H19ClN2O2
• 平均质量: 330.80866
• 单一同位素质量: 330.11350554
• SMILES: c1(C(=O)NC2(c3ccc(cc3)Cl)CCC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NC1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H19ClN2O2/c1-2-15-10-12(11-16(22)20-15)17(23)21-18(8-3-9-18)13-4-6-14(19)7-5-13/h4-7,10-11H,2-3,8-9H2,1H3,(H,20,22)(H,21,23)
• InChIKey: QFDFAMXBKNSBEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)cyclobutyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)cyclobutyl]-2-ethyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-[1-(4-chlorophenyl)cyclobutyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.76

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.9379015
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7556617
• LogD (pH = 7.4): 2.7555525
• Log P: 2.755664
• 摩尔折射率: 92.2257 cm^3
• 极化性: 34.769085 Å^3
• 极化表面积: 58.2 Å^2