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

• ChemBase编号: 700293
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(CCN1CCOCC1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1Cl)CCN1CCOCC1
• InChI: InChI=1S/C17H23ClN4O2/c1-21(6-7-22-8-10-23-11-9-22)13-17-19-16(20-24-17)12-14-4-2-3-5-15(14)18/h2-5H,6-13H2,1H3
• InChIKey: GZDJIRMJZYFQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: N-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0222366
• LogD (pH = 7.4): 2.3516808
• Log P: 2.4825845
• 摩尔折射率: 95.7885 cm^3
• 极化性: 36.427124 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 2.31
• LOG S: -0.17
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7