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

• ChemBase编号: 659917
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c1(c(=O)c(C(=O)NC(c2ccncc2)c2ccccc2)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC(c2ccncc2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C29H34N4O3/c1-21(2)18-32-19-24(27(34)25(20-32)29(36)33-16-8-3-4-9-17-33)28(35)31-26(22-10-6-5-7-11-22)23-12-14-30-15-13-23/h5-7,10-15,19-21,26H,3-4,8-9,16-18H2,1-2H3,(H,31,35)
• InChIKey: YXPHJVCXOWTOGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.885824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.612425
• LogD (pH = 7.4): 3.7171438
• Log P: 3.7187076
• 摩尔折射率: 140.6199 cm^3
• 极化性: 53.84925 Å^3
• 极化表面积: 82.61 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: 2.05
• LOG S: -6.13
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6