N-(butan-2-yl)-N-cycloheptyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 651859
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: c1(C(=O)N(C2CCCCCC2)C(CC)C)c(=O)[nH]c(cc1)C
• Canonical SMILES: CCC(N(C(=O)c1ccc([nH]c1=O)C)C1CCCCCC1)C
• InChI: InChI=1S/C18H28N2O2/c1-4-14(3)20(15-9-7-5-6-8-10-15)18(22)16-12-11-13(2)19-17(16)21/h11-12,14-15H,4-10H2,1-3H3,(H,19,21)
• InChIKey: NZXJKAPUKSIAAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-cycloheptyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cycloheptyl-6-methyl-2-oxo-N-(sec-butyl)-1H-pyridine-3-carboxamide
• 别名: N-(sec-butyl)-N-cycloheptyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.75128
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9863276
• LogD (pH = 7.4): 2.9861605
• Log P: 2.9863317
• 摩尔折射率: 90.8609 cm^3
• 极化性: 34.35705 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 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: -3.85
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4