5-(azepane-1-carbonyl)-N-(1-methoxybutan-2-yl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 826727
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: c1(c(=O)c(C(=O)NC(COC)CC)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: COCC(NC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCCC1)CC
• InChI: InChI=1S/C22H35N3O4/c1-5-17(15-29-4)23-21(27)18-13-24(12-16(2)3)14-19(20(18)26)22(28)25-10-8-6-7-9-11-25/h13-14,16-17H,5-12,15H2,1-4H3,(H,23,27)
• InChIKey: CCGFRBHYSVKOJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.325865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3197875
• LogD (pH = 7.4): 2.3197885
• Log P: 2.3197887
• 摩尔折射率: 113.8677 cm^3
• 极化性: 43.643856 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -3.94
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5