N-[3-(azepan-1-yl)-2-hydroxypropyl]-5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 492168
• 分子式: C17H26ClN3O3
• 平均质量: 355.85964
• 单一同位素质量: 355.16626939
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCC(CN1CCCCCC1)O
• Canonical SMILES: OC(CN1CCCCCC1)CNC(=O)c1c(C)c(Cl)c([nH]c1=O)C
• InChI: InChI=1S/C17H26ClN3O3/c1-11-14(17(24)20-12(2)15(11)18)16(23)19-9-13(22)10-21-7-5-3-4-6-8-21/h13,22H,3-10H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: LUBJGXPYUAGUNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(azepan-1-yl)-2-hydroxypropyl]-5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(azepan-1-yl)-2-hydroxypropyl]-5-chloro-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(3-azepan-1-yl-2-hydroxypropyl)-5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.8164425
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6519816
• LogD (pH = 7.4): -1.1980839
• Log P: 0.13867633
• 摩尔折射率: 96.3804 cm^3
• 极化性: 36.54078 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 1.86
• LOG S: -3.38
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 5