N-[(4-hydroxyazepan-4-yl)methyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 766949
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C(C)C)NCC1(O)CCNCCC1
• InChI: InChI=1S/C17H27N3O3/c1-12(2)14-6-5-13(16(22)20(14)3)15(21)19-11-17(23)7-4-9-18-10-8-17/h5-6,12,18,23H,4,7-11H2,1-3H3,(H,19,21)
• InChIKey: MVABWIVJPPJDOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-6-isopropyl-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-6-isopropyl-1-methyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Log P: -0.27113
• 摩尔折射率: 91.5328 cm^3
• 极化性: 34.67385 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.322119
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4780746
• LogD (pH = 7.4): -2.62911

Provided by Chembridge

• Log P: -0.3
• LOG S: -2.6
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3