5-(azepane-1-carbonyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 412244
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1)C(=O)N1CCCCCC1
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C29H37N3O4/c1-36-26-14-8-7-13-23(26)19-31-20-24(28(34)30-16-15-22-11-5-4-6-12-22)27(33)25(21-31)29(35)32-17-9-2-3-10-18-32/h7-8,11,13-14,20-21H,2-6,9-10,12,15-19H2,1H3,(H,30,34)
• InChIKey: XKMULCQAAFFLJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-1-(2-methoxybenzyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3442335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.825483
• LogD (pH = 7.4): 3.825484
• Log P: 3.825484
• 摩尔折射率: 142.486 cm^3
• 极化性: 54.073746 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -7.12
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7