[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl][(8-methoxyquinolin-2-yl)methyl]methylamine

• ChemBase编号: 836256
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(noc1CC)CN(Cc1nc2c(OC)cccc2cc1)C
• Canonical SMILES: CCc1onc(n1)CN(Cc1ccc2c(n1)c(OC)ccc2)C
• InChI: InChI=1S/C17H20N4O2/c1-4-16-19-15(20-23-16)11-21(2)10-13-9-8-12-6-5-7-14(22-3)17(12)18-13/h5-9H,4,10-11H2,1-3H3
• InChIKey: XJCCSZQDMJZYOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethyl-1,2,4-oxadiazol-3-yl)methyl][(8-methoxyquinolin-2-yl)methyl]methylamine
• IUPAC传统名: [(5-ethyl-1,2,4-oxadiazol-3-yl)methyl][(8-methoxyquinolin-2-yl)methyl]methylamine
• 别名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-[(8-methoxyquinolin-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8304093
• LogD (pH = 7.4): 2.895165
• Log P: 2.8960564
• 摩尔折射率: 88.27 cm^3
• 极化性: 34.815746 Å^3
• 极化表面积: 64.28 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: 0
• Log P: 1.99
• LOG S: -2.17
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6