2-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 414421
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1nc(oc1CNCc1nc2c(c(c1)O)cc(cc2)C)CC
• Canonical SMILES: CCc1nnc(o1)CNCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H18N4O2/c1-3-15-19-20-16(22-15)9-17-8-11-7-14(21)12-6-10(2)4-5-13(12)18-11/h4-7,17H,3,8-9H2,1-2H3,(H,18,21)
• InChIKey: BZSCUOYKHITPMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-6-methylquinolin-4-ol
• 别名: 2-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.242748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3862398
• LogD (pH = 7.4): 1.5794309
• Log P: 1.5832571
• 摩尔折射率: 83.66 cm^3
• 极化性: 32.81665 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: 2.6
• LOG S: -2.59
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 5