2-({[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)-5,8-dimethylquinolin-4-ol

• ChemBase编号: 497346
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(onc1C1CC1)C(NCc1nc2c(c(c1)O)c(ccc2C)C)C
• Canonical SMILES: CC(c1onc(n1)C1CC1)NCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C19H22N4O2/c1-10-4-5-11(2)17-16(10)15(24)8-14(21-17)9-20-12(3)19-22-18(23-25-19)13-6-7-13/h4-5,8,12-13,20H,6-7,9H2,1-3H3,(H,21,24)
• InChIKey: HUUIHSGWXXJWTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-({[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)-5,8-dimethylquinolin-4-ol
• 别名: 2-({[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.355349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7814472
• LogD (pH = 7.4): 3.9910748
• Log P: 3.995071
• 摩尔折射率: 95.8416 cm^3
• 极化性: 37.535973 Å^3
• 极化表面积: 84.07 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: 6
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.1
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 5