N-[2-(azepan-1-yl)ethyl]-6-methyl-2-oxo-N-(propan-2-yl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 467735
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(C(=O)N(CCN2CCCCCC2)C(C)C)cc(=O)[nH]c(c1)C
• Canonical SMILES: CC(N(C(=O)c1cc(C)[nH]c(=O)c1)CCN1CCCCCC1)C
• InChI: InChI=1S/C18H29N3O2/c1-14(2)21(11-10-20-8-6-4-5-7-9-20)18(23)16-12-15(3)19-17(22)13-16/h12-14H,4-11H2,1-3H3,(H,19,22)
• InChIKey: MBMUPVDGPRLRNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-6-methyl-2-oxo-N-(propan-2-yl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-isopropyl-2-methyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-isopropyl-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.97231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8502645
• LogD (pH = 7.4): -0.28779128
• Log P: 1.2945635
• 摩尔折射率: 95.4087 cm^3
• 极化性: 35.884163 Å^3
• 极化表面积: 52.65 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: 2.12
• LOG S: -3.34
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5