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

• ChemBase编号: 584232
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: c1(c(=O)c(C(=O)NC2c3c(CCC2)cccc3)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC2CCCc3c2cccc3)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C27H35N3O3/c1-19(2)16-29-17-22(25(31)23(18-29)27(33)30-14-7-3-4-8-15-30)26(32)28-24-13-9-11-20-10-5-6-12-21(20)24/h5-6,10,12,17-19,24H,3-4,7-9,11,13-16H2,1-2H3,(H,28,32)
• InChIKey: OJAWCKGLNNOAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-isobutyl-4-oxo-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.102274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1409316
• LogD (pH = 7.4): 4.1409326
• Log P: 4.1409326
• 摩尔折射率: 130.6758 cm^3
• 极化性: 49.876472 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -6.21
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4