N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 453132
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(C(C(=O)NCCOc2c3nc(ccc3ccc2)C)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C19H22N4O2/c1-3-16(23-12-5-10-21-23)19(24)20-11-13-25-17-7-4-6-15-9-8-14(2)22-18(15)17/h4-10,12,16H,3,11,13H2,1-2H3,(H,20,24)
• InChIKey: MGGKWVMZXVVDBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-(pyrazol-1-yl)butanamide
• 别名: N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.059778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3161774
• LogD (pH = 7.4): 2.320133
• Log P: 2.3201838
• 摩尔折射率: 105.8478 cm^3
• 极化性: 38.047413 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.38
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7