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

• ChemBase编号: 527034
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(CCN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1F)CCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25FN4O/c1-26(12-13-27-11-10-17-6-2-3-8-19(17)15-27)16-22-24-21(25-28-22)14-18-7-4-5-9-20(18)23/h2-9H,10-16H2,1H3
• InChIKey: USLNZGVKCMMHKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3192554
• LogD (pH = 7.4): 3.156915
• Log P: 4.115687
• 摩尔折射率: 110.0478 cm^3
• 极化性: 41.167892 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: 3.62
• LOG S: -2.57
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7