5-(azepane-1-carbonyl)-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 401070
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC1c2c(CCO1)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCC2OCCc3c2cccc3)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C27H35N3O4/c1-19(2)16-29-17-22(25(31)23(18-29)27(33)30-12-7-3-4-8-13-30)26(32)28-15-24-21-10-6-5-9-20(21)11-14-34-24/h5-6,9-10,17-19,24H,3-4,7-8,11-16H2,1-2H3,(H,28,32)
• InChIKey: SSTGGBBJMPQBBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.287558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.204819
• LogD (pH = 7.4): 3.20482
• Log P: 3.20482
• 摩尔折射率: 132.5173 cm^3
• 极化性: 50.571335 Å^3
• 极化表面积: 78.95 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: 1.96
• LOG S: -5.96
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5