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

• ChemBase编号: 847303
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(CCC1CCOCC1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1Cl)CCC1CCOCC1
• InChI: InChI=1S/C18H24ClN3O2/c1-22(9-6-14-7-10-23-11-8-14)13-18-20-17(21-24-18)12-15-4-2-3-5-16(15)19/h2-5,14H,6-13H2,1H3
• InChIKey: CMHCETDOQDDUNK-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-(oxan-4-yl)ethyl]amine
• IUPAC传统名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[2-(oxan-4-yl)ethyl]amine
• 别名: N-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6865782
• LogD (pH = 7.4): 3.2206466
• Log P: 3.4640923
• 摩尔折射率: 96.6664 cm^3
• 极化性: 36.734005 Å^3
• 极化表面积: 51.39 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: 2.66
• LOG S: -2.57
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7