6,8-dimethyl-2-({[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 507966
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c12c(nc(cc1O)CNCc1noc(c1)C)c(cc(c2)C)C
• Canonical SMILES: Cc1onc(c1)CNCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C17H19N3O2/c1-10-4-11(2)17-15(5-10)16(21)7-13(19-17)8-18-9-14-6-12(3)22-20-14/h4-7,18H,8-9H2,1-3H3,(H,19,21)
• InChIKey: YSHLXNAKOKIMHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-({[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6,8-dimethyl-2-({[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)quinolin-4-ol
• 别名: 6,8-dimethyl-2-({[(5-methylisoxazol-3-yl)methyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.537298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2101305
• LogD (pH = 7.4): 2.844679
• Log P: 2.8640504
• 摩尔折射率: 85.4505 cm^3
• 极化性: 33.62111 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -2.83
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4