dimethyl({2-[5-(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazol-3-yl]ethyl})amine

• ChemBase编号: 774797
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(nc(no1)CCN(C)C)C1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN(CCc1noc(n1)C1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C16H22N4O/c1-19(2)9-8-15-17-16(21-18-15)14-10-12-6-4-5-7-13(12)11-20(14)3/h4-7,14H,8-11H2,1-3H3
• InChIKey: ZJIATEYQQJLKAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[5-(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazol-3-yl]ethyl})amine
• IUPAC传统名: dimethyl({2-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)-1,2,4-oxadiazol-3-yl]ethyl})amine
• 别名: N,N-dimethyl-2-[5-(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)-1,2,4-oxadiazol-3-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1615254
• LogD (pH = 7.4): 1.5477836
• Log P: 2.417587
• 摩尔折射率: 84.9641 cm^3
• 极化性: 31.921946 Å^3
• 极化表面积: 45.4 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: 1.59
• LOG S: -1.64
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4