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

• ChemBase编号: 511414
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(CCOc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1Cl)CCOc1ccccc1
• InChI: InChI=1S/C19H20ClN3O2/c1-23(11-12-24-16-8-3-2-4-9-16)14-19-21-18(22-25-19)13-15-7-5-6-10-17(15)20/h2-10H,11-14H2,1H3
• InChIKey: BZHSUYYQNBISFG-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-phenoxyethyl)amine
• IUPAC传统名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)(2-phenoxyethyl)amine
• 别名: N-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-phenoxyethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3353212
• LogD (pH = 7.4): 4.3218083
• Log P: 4.372952
• 摩尔折射率: 99.2471 cm^3
• 极化性: 37.82209 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.19
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8