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

• ChemBase编号: 680531
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)N(CCOc1ccc(cc1)C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)N(CCOc2ccc(cc2)C)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C27H37N3O4/c1-5-21(3)30-18-23(25(31)24(19-30)27(33)29-14-8-6-7-9-15-29)26(32)28(4)16-17-34-22-12-10-20(2)11-13-22/h10-13,18-19,21H,5-9,14-17H2,1-4H3
• InChIKey: UWLAYIQLHGJINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-sec-butyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.860415
• LogD (pH = 7.4): 3.860416
• Log P: 3.860416
• 摩尔折射率: 134.3187 cm^3
• 极化性: 51.28896 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 1.82
• LOG S: -5.24
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 7