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

• ChemBase编号: 631139
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(CCN1Cc2c(CC1)cccc2)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(CCN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C24H30N4O3/c1-27(12-13-28-11-10-19-6-4-5-7-20(19)16-28)17-24-25-23(26-31-24)15-18-8-9-21(29-2)22(14-18)30-3/h4-9,14H,10-13,15-17H2,1-3H3
• InChIKey: ZBEGEYCCSWGFFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-{[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7799794
• LogD (pH = 7.4): 2.6177282
• Log P: 3.5765479
• 摩尔折射率: 122.7578 cm^3
• 极化性: 46.55115 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.36
• LOG S: -1.97
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 7