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

• ChemBase编号: 703574
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: n1c(noc1CN(C(C1CC1)C1CC1)C)c1ccc(cc1)Cl
• Canonical SMILES: CN(C(C1CC1)C1CC1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClN3O/c1-21(16(11-2-3-11)12-4-5-12)10-15-19-17(20-22-15)13-6-8-14(18)9-7-13/h6-9,11-12,16H,2-5,10H2,1H3
• InChIKey: AAOTXCBCHZWPRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(dicyclopropylmethyl)methylamine
• IUPAC传统名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(dicyclopropylmethyl)methylamine
• 别名: N-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,1-dicyclopropyl-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.434601
• LogD (pH = 7.4): 3.2087653
• Log P: 4.37916
• 摩尔折射率: 98.3139 cm^3
• 极化性: 34.22286 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -2.73
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6