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

• ChemBase编号: 787969
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(onc1CC)CN(Cc1nc2c(O)cccc2cc1)CC
• Canonical SMILES: CCN(Cc1onc(n1)CC)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C17H20N4O2/c1-3-15-19-16(23-20-15)11-21(4-2)10-13-9-8-12-6-5-7-14(22)17(12)18-13/h5-9,22H,3-4,10-11H2,1-2H3
• InChIKey: ZSSLJLGVBXYWJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.315217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7538326
• LogD (pH = 7.4): 3.1486845
• Log P: 3.162474
• 摩尔折射率: 88.5363 cm^3
• 极化性: 34.742775 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.08
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 6