5,6-dimethyl-2-oxo-N-(2-oxoazepan-3-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 447079
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C14H19N3O3/c1-8-7-10(12(18)16-9(8)2)13(19)17-11-5-3-4-6-15-14(11)20/h7,11H,3-6H2,1-2H3,(H,15,20)(H,16,18)(H,17,19)
• InChIKey: UYGGAQZYLDJRIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-(2-oxoazepan-3-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-(2-oxoazepan-3-yl)-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-(2-oxo-3-azepanyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.989499
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5766898
• LogD (pH = 7.4): -0.5767874
• Log P: -0.5766884
• 摩尔折射率: 75.6304 cm^3
• 极化性: 28.245935 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -1.55
• LOG S: -1.21
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 2