N-cyclooctyl-2-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)acetamide

• ChemBase编号: 381754
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(=O)n(ccc2c1cccn2)CC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(Cn1ccc2c(c1=O)cccn2)NC1CCCCCCC1
• InChI: InChI=1S/C18H23N3O2/c22-17(20-14-7-4-2-1-3-5-8-14)13-21-12-10-16-15(18(21)23)9-6-11-19-16/h6,9-12,14H,1-5,7-8,13H2,(H,20,22)
• InChIKey: RLXXCEKJYQETKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1440563
• LogD (pH = 7.4): 2.1469817
• Log P: 2.1470191
• 摩尔折射率: 88.7482 cm^3
• 极化性: 33.94921 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.7
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3