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

• ChemBase编号: 650636
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c(onc1CCC)CN(CCN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CCCc1noc(n1)CN(CCN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C18H26N4O/c1-3-6-17-19-18(23-20-17)14-21(2)11-12-22-10-9-15-7-4-5-8-16(15)13-22/h4-5,7-8H,3,6,9-14H2,1-2H3
• InChIKey: YWNJBGLHMYNWFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-propyl-1,2,4-oxadiazol-5-yl)methyl][2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]amine
• IUPAC传统名: [2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl](methyl)[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-methyl-N-[(3-propyl-1,2,4-oxadiazol-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): 0.43405506
• LogD (pH = 7.4): 2.272628
• Log P: 3.231808
• 摩尔折射率: 94.3374 cm^3
• 极化性: 35.6079 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -1.44
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5