5-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 538399
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC1Oc2c(OC1)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCC2COc3c(O2)cccc3)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C26H33N3O5/c1-18(2)14-28-15-20(24(30)21(16-28)26(32)29-11-7-3-4-8-12-29)25(31)27-13-19-17-33-22-9-5-6-10-23(22)34-19/h5-6,9-10,15-16,18-19H,3-4,7-8,11-14,17H2,1-2H3,(H,27,31)
• InChIKey: XRMISAVCHITHQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.048986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8022861
• LogD (pH = 7.4): 2.802287
• Log P: 2.802287
• 摩尔折射率: 128.598 cm^3
• 极化性: 49.493584 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -5.68
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5