N-cyclohexyl-2-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)butanamide

• ChemBase编号: 532561
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(c(=O)c2c(cc1)nccc2)C(C(=O)NC1CCCCC1)CC
• Canonical SMILES: CCC(n1ccc2c(c1=O)cccn2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C18H23N3O2/c1-2-16(17(22)20-13-7-4-3-5-8-13)21-12-10-15-14(18(21)23)9-6-11-19-15/h6,9-13,16H,2-5,7-8H2,1H3,(H,20,22)
• InChIKey: OZXMFJHOUNIOST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)butanamide
• IUPAC传统名: N-cyclohexyl-2-(5-oxo-1,6-naphthyridin-6-yl)butanamide
• 别名: N-cyclohexyl-2-(5-oxo-1,6-naphthyridin-6(5H)-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.00601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3462234
• LogD (pH = 7.4): 2.349131
• Log P: 2.3491683
• 摩尔折射率: 88.5641 cm^3
• 极化性: 33.949177 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.48
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4