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

• ChemBase编号: 711566
• 分子式: C22H23F3N4O
• 平均质量: 416.4394296
• 单一同位素质量: 416.18239604
• SMILES: n1c(noc1CN(CCN1Cc2c(CC1)cccc2)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)CCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23F3N4O/c1-28(12-13-29-11-10-16-4-2-3-5-18(16)14-29)15-20-26-21(27-30-20)17-6-8-19(9-7-17)22(23,24)25/h2-9H,10-15H2,1H3
• InChIKey: DYPZZFMOCGXGGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: [2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl](methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-methyl-N-({3-[4-(trifluoromethyl)phenyl]-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): 1.9859055
• LogD (pH = 7.4): 3.9058285
• Log P: 4.884262
• 摩尔折射率: 121.8699 cm^3
• 极化性: 41.39925 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: 4.62
• LOG S: -3.64
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6