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

• ChemBase编号: 863210
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(noc1C)CN(Cc1nc2c(c(c1)O)cc(cc2)C)CC
• Canonical SMILES: CCN(Cc1cc(O)c2c(n1)ccc(c2)C)Cc1noc(n1)C
• InChI: InChI=1S/C17H20N4O2/c1-4-21(10-17-18-12(3)23-20-17)9-13-8-16(22)14-7-11(2)5-6-15(14)19-13/h5-8H,4,9-10H2,1-3H3,(H,19,22)
• InChIKey: RPPWXJOIGBQWMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.241893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9723868
• LogD (pH = 7.4): 3.0121486
• Log P: 3.013311
• 摩尔折射率: 88.9506 cm^3
• 极化性: 34.65934 Å^3
• 极化表面积: 75.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.08
• 极化表面积: 75.28 Å^2