methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl][(6-methylquinolin-5-yl)methyl]amine

• ChemBase编号: 770496
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(nc(no1)C)C(N(Cc1c2c(nccc2)ccc1C)C)C
• Canonical SMILES: CN(C(c1onc(n1)C)C)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C17H20N4O/c1-11-7-8-16-14(6-5-9-18-16)15(11)10-21(4)12(2)17-19-13(3)20-22-17/h5-9,12H,10H2,1-4H3
• InChIKey: QLTXYBXKPSZIKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl][(6-methylquinolin-5-yl)methyl]amine
• IUPAC传统名: methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl][(6-methylquinolin-5-yl)methyl]amine
• 别名: N-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(6-methylquinolin-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5477484
• LogD (pH = 7.4): 3.073269
• Log P: 3.3083627
• 摩尔折射率: 87.2372 cm^3
• 极化性: 34.06869 Å^3
• 极化表面积: 55.05 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: 0
• Log P: 2.51
• LOG S: -2.5
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4