[1-(2-methoxyphenyl)ethyl](methyl){[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 383583
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: n1c(onc1CCC(C)C)CN(C(c1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1C(N(Cc1onc(n1)CCC(C)C)C)C
• InChI: InChI=1S/C18H27N3O2/c1-13(2)10-11-17-19-18(23-20-17)12-21(4)14(3)15-8-6-7-9-16(15)22-5/h6-9,13-14H,10-12H2,1-5H3
• InChIKey: WUELIPYOYJGXJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methoxyphenyl)ethyl](methyl){[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [1-(2-methoxyphenyl)ethyl](methyl){[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(2-methoxyphenyl)-N-methyl-N-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4173055
• LogD (pH = 7.4): 4.118713
• Log P: 4.1416335
• 摩尔折射率: 93.0403 cm^3
• 极化性: 35.562096 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: 3.58
• LOG S: -2.79
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6