5-(azepane-1-carbonyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 678041
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: c1(c(=O)c(C(=O)N[C@@H](c2cc(OC)ccc2)C)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C26H35N3O4/c1-18(2)15-28-16-22(25(31)27-19(3)20-10-9-11-21(14-20)33-4)24(30)23(17-28)26(32)29-12-7-5-6-8-13-29/h9-11,14,16-19H,5-8,12-13,15H2,1-4H3,(H,27,31)/t19-/m1/s1
• InChIKey: AKLDXICUQODZDC-LJQANCHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.120844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4110427
• LogD (pH = 7.4): 3.4110434
• Log P: 3.4110436
• 摩尔折射率: 129.376 cm^3
• 极化性: 49.521084 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.58
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5