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

• ChemBase编号: 829502
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(C(C1CC1)C1CC1)C
• Canonical SMILES: CN(C(C1CC1)C1CC1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H22ClN3O/c1-22(18(12-6-7-12)13-8-9-13)11-17-20-16(21-23-17)10-14-4-2-3-5-15(14)19/h2-5,12-13,18H,6-11H2,1H3
• InChIKey: SKTXPANGEKEILK-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)(dicyclopropylmethyl)methylamine
• IUPAC传统名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(dicyclopropylmethyl)methylamine
• 别名: N-{[3-(2-chlorobenzyl)-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): 1.8554145
• LogD (pH = 7.4): 3.6316924
• Log P: 4.341938
• 摩尔折射率: 92.2491 cm^3
• 极化性: 35.301586 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -2.65
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7