5-(azepane-1-carbonyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 637210
• 分子式: C23H32N4O3S
• 平均质量: 444.59018
• 单一同位素质量: 444.2195119
• SMILES: c1(c(=O)c(C(=O)NC(c2nc(sc2)C)C)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC(c2csc(n2)C)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C23H32N4O3S/c1-15(2)11-26-12-18(22(29)24-16(3)20-14-31-17(4)25-20)21(28)19(13-26)23(30)27-9-7-5-6-8-10-27/h12-16H,5-11H2,1-4H3,(H,24,29)
• InChIKey: DPMSKUBTNRXHRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-isobutyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.123007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5833766
• LogD (pH = 7.4): 2.5842218
• Log P: 2.5842335
• 摩尔折射率: 122.1148 cm^3
• 极化性: 46.56901 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -5.72
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5