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

• ChemBase编号: 845305
• 分子式: C25H40N4O4
• 平均质量: 460.6095
• 单一同位素质量: 460.30495578
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC(N1CCOCC1)(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCC(N2CCOCC2)(C)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H40N4O4/c1-5-19(2)28-16-20(23(31)26-18-25(3,4)29-12-14-33-15-13-29)22(30)21(17-28)24(32)27-10-8-6-7-9-11-27/h16-17,19H,5-15,18H2,1-4H3,(H,26,31)
• InChIKey: YMMQLXBCTSNSKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.448166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3015177
• LogD (pH = 7.4): 1.9566022
• Log P: 1.9765646
• 摩尔折射率: 129.9792 cm^3
• 极化性: 49.96298 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.85
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6