N-cyclohexyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)butanamide

• ChemBase编号: 650132
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: n1(c(=O)c(ccc1)OC)C(C(=O)NC1CCCCC1)CC
• Canonical SMILES: CCC(n1cccc(c1=O)OC)C(=O)NC1CCCCC1
• InChI: InChI=1S/C16H24N2O3/c1-3-13(15(19)17-12-8-5-4-6-9-12)18-11-7-10-14(21-2)16(18)20/h7,10-13H,3-6,8-9H2,1-2H3,(H,17,19)
• InChIKey: IFJLIJNTIZCMCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)butanamide
• IUPAC传统名: N-cyclohexyl-2-(3-methoxy-2-oxopyridin-1-yl)butanamide
• 别名: N-cyclohexyl-2-(3-methoxy-2-oxopyridin-1(2H)-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.457577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.891815
• LogD (pH = 7.4): 1.891815
• Log P: 1.891815
• 摩尔折射率: 82.4962 cm^3
• 极化性: 31.378796 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: 1.8
• LOG S: -2.87
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5