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

• ChemBase编号: 455454
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(=O)n(ccc2c1cccn2)CC(=O)NCC1CCCCC1
• Canonical SMILES: O=C(Cn1ccc2c(c1=O)cccn2)NCC1CCCCC1
• InChI: InChI=1S/C17H21N3O2/c21-16(19-11-13-5-2-1-3-6-13)12-20-10-8-15-14(17(20)22)7-4-9-18-15/h4,7-10,13H,1-3,5-6,11-12H2,(H,19,21)
• InChIKey: WXBLKUGZEXAYSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5699316
• LogD (pH = 7.4): 1.572857
• Log P: 1.5728945
• 摩尔折射率: 84.277 cm^3
• 极化性: 32.110226 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: 1.99
• LOG S: -3.08
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4