5-chloro-N-[1-(cyclohex-1-en-1-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 667026
• 分子式: C16H21ClN2O2
• 平均质量: 308.80314
• 单一同位素质量: 308.1291556
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C16H21ClN2O2/c1-9-13(16(21)19-11(3)14(9)17)15(20)18-10(2)12-7-5-4-6-8-12/h7,10H,4-6,8H2,1-3H3,(H,18,20)(H,19,21)
• InChIKey: LEBPHBBZGSZZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[1-(cyclohex-1-en-1-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[1-(cyclohex-1-en-1-yl)ethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-(1-cyclohex-1-en-1-ylethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.672757
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1780753
• LogD (pH = 7.4): 2.1760542
• Log P: 2.1781013
• 摩尔折射率: 86.5926 cm^3
• 极化性: 32.28162 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.53
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3