N-(2-ethyl-3-methylquinolin-4-yl)pentanamide

• ChemBase编号: 180846
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: c1(c(c(nc2c1cccc2)CC)C)NC(=O)CCCC
• Canonical SMILES: CCCCC(=O)Nc1c(C)c(CC)nc2c1cccc2
• InChI: InChI=1S/C17H22N2O/c1-4-6-11-16(20)19-17-12(3)14(5-2)18-15-10-8-7-9-13(15)17/h7-10H,4-6,11H2,1-3H3,(H,18,19,20)
• InChIKey: BJHYUIHIKSTYIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-3-methylquinolin-4-yl)pentanamide
• IUPAC传统名: N-(2-ethyl-3-methylquinolin-4-yl)pentanamide

登记号

• PubChem SID: 164236756
• PubChem CID: 1747679

理论计算性质

• Acid pKa: 13.287434
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7348974
• LogD (pH = 7.4): 4.2884407
• Log P: 4.3036113
• 摩尔折射率: 82.9308 cm^3
• 极化性: 32.76445 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds