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

• ChemBase编号: 862513
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(onc1CN(Cc1nc2c(c(c1)O)c(ccc2C)C)C)C1CC1
• Canonical SMILES: CN(Cc1noc(n1)C1CC1)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C19H22N4O2/c1-11-4-5-12(2)18-17(11)15(24)8-14(20-18)9-23(3)10-16-21-19(25-22-16)13-6-7-13/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,20,24)
• InChIKey: QSEAOAKNWRXOST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.354566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8541214
• LogD (pH = 7.4): 3.8777397
• Log P: 3.878531
• 摩尔折射率: 96.6424 cm^3
• 极化性: 37.5365 Å^3
• 极化表面积: 75.28 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: 1
• Log P: 2.97
• LOG S: -3.2
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5