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

• ChemBase编号: 489968
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(CC1CC1)CCC
• Canonical SMILES: CCCN(Cc1onc(n1)Cc1ccccc1Cl)CC1CC1
• InChI: InChI=1S/C17H22ClN3O/c1-2-9-21(11-13-7-8-13)12-17-19-16(20-22-17)10-14-5-3-4-6-15(14)18/h3-6,13H,2,7-12H2,1H3
• InChIKey: NSTSDFWQRCMHHJ-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)(cyclopropylmethyl)propylamine
• IUPAC传统名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(cyclopropylmethyl)propylamine
• 别名: N-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(cyclopropylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0342846
• LogD (pH = 7.4): 3.784329
• Log P: 4.370761
• 摩尔折射率: 89.9095 cm^3
• 极化性: 34.186993 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.91
• LOG S: -3.34
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6