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

• ChemBase编号: 337379
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(CC1CCOCC1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1Cl)CC1CCOCC1
• InChI: InChI=1S/C17H22ClN3O2/c1-21(11-13-6-8-22-9-7-13)12-17-19-16(20-23-17)10-14-4-2-3-5-15(14)18/h2-5,13H,6-12H2,1H3
• InChIKey: WAKSCAGEXBZSLK-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)(oxan-4-ylmethyl)amine
• IUPAC传统名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)(oxan-4-ylmethyl)amine
• 别名: 1-[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0444968
• LogD (pH = 7.4): 2.7163785
• Log P: 3.116823
• 摩尔折射率: 91.9884 cm^3
• 极化性: 34.897858 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.14
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6