N-[1-(3-chlorophenyl)cyclopropyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 827276
• 分子式: C18H19ClN2O2
• 平均质量: 330.80866
• 单一同位素质量: 330.11350554
• SMILES: C1(NC(=O)CCn2c(=O)cccc2C)(CC1)c1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1(CC1)c1cccc(c1)Cl)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H19ClN2O2/c1-13-4-2-7-17(23)21(13)11-8-16(22)20-18(9-10-18)14-5-3-6-15(19)12-14/h2-7,12H,8-11H2,1H3,(H,20,22)
• InChIKey: YFQWVYRUMPBLED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-chlorophenyl)cyclopropyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[1-(3-chlorophenyl)cyclopropyl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[1-(3-chlorophenyl)cyclopropyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.259574
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2921913
• LogD (pH = 7.4): 2.2921908
• Log P: 2.2921913
• 摩尔折射率: 92.7822 cm^3
• 极化性: 34.76978 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.04
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5