N-(2-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}ethyl)acetamide

• ChemBase编号: 679254
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c12c(nc(cc1O)CNCCNC(=O)C)ccc(c2)C
• Canonical SMILES: CC(=O)NCCNCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C15H19N3O2/c1-10-3-4-14-13(7-10)15(20)8-12(18-14)9-16-5-6-17-11(2)19/h3-4,7-8,16H,5-6,9H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: KJWFQBLPPPZXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}ethyl)acetamide
• IUPAC传统名: N-(2-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}ethyl)acetamide
• 别名: N-(2-{[(4-hydroxy-6-methylquinolin-2-yl)methyl]amino}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.2634735
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0054431
• LogD (pH = 7.4): 0.62471694
• Log P: 1.0024401
• 摩尔折射率: 77.1208 cm^3
• 极化性: 31.254557 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.23
• LOG S: -2.24
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5