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

• ChemBase编号: 462403
• 分子式: C29H39N3O4
• 平均质量: 493.63766
• 单一同位素质量: 493.29405674
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC1(c2ccccc2)CCOCC1)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCC2(CCOCC2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C29H39N3O4/c1-22(2)18-31-19-24(26(33)25(20-31)28(35)32-14-8-3-4-9-15-32)27(34)30-21-29(12-16-36-17-13-29)23-10-6-5-7-11-23/h5-7,10-11,19-20,22H,3-4,8-9,12-18,21H2,1-2H3,(H,30,34)
• InChIKey: PSDXCCISFRBVAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.437662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3612573
• LogD (pH = 7.4): 3.3612583
• Log P: 3.3612583
• 摩尔折射率: 141.668 cm^3
• 极化性: 54.333744 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: 2.04
• LOG S: -5.68
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6