5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-(2,3-dihydro-1H-inden-2-yl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 638557
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NC1Cc2c(C1)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NC2Cc3c(C2)cccc3)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C26H33N3O3/c1-3-18(2)29-16-22(25(31)27-21-14-19-10-6-7-11-20(19)15-21)24(30)23(17-29)26(32)28-12-8-4-5-9-13-28/h6-7,10-11,16-18,21H,3-5,8-9,12-15H2,1-2H3,(H,27,31)
• InChIKey: NNRKESFBFFYQIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.311522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5920577
• LogD (pH = 7.4): 3.592059
• Log P: 3.592059
• 摩尔折射率: 126.176 cm^3
• 极化性: 48.112686 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -6.09
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4