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

• ChemBase编号: 454417
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(nnc(o1)C)C(NCc1nc2c(c(c1)O)c(ccc2C)C)C
• Canonical SMILES: Cc1nnc(o1)C(NCc1cc(O)c2c(n1)c(C)ccc2C)C
• InChI: InChI=1S/C17H20N4O2/c1-9-5-6-10(2)16-15(9)14(22)7-13(19-16)8-18-11(3)17-21-20-12(4)23-17/h5-7,11,18H,8H2,1-4H3,(H,19,22)
• InChIKey: XQVRECVSJCTPEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.355359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7330012
• LogD (pH = 7.4): 1.96051
• Log P: 1.9649069
• 摩尔折射率: 88.5682 cm^3
• 极化性: 34.58202 Å^3
• 极化表面积: 84.07 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: 6
• 质子供体: 2
• Log P: 2.88
• LOG S: -2.93
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 4