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

• ChemBase编号: 848444
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: c1(c(=O)c(C(=O)NC(c2occc2)c2ccccc2)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC(c2ccco2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C28H33N3O4/c1-20(2)17-30-18-22(26(32)23(19-30)28(34)31-14-8-3-4-9-15-31)27(33)29-25(24-13-10-16-35-24)21-11-6-5-7-12-21/h5-7,10-13,16,18-20,25H,3-4,8-9,14-15,17H2,1-2H3,(H,29,33)
• InChIKey: OMLHTPJQJAVURE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.319461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9966257
• LogD (pH = 7.4): 3.996622
• Log P: 3.9966266
• 摩尔折射率: 135.1677 cm^3
• 极化性: 51.616215 Å^3
• 极化表面积: 82.86 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: 2.72
• LOG S: -6.58
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6