[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)(2-phenylethyl)amine

• ChemBase编号: 786690
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1c(noc1C1CCC1)CN(CCc1ccccc1)CC
• Canonical SMILES: CCN(Cc1noc(n1)C1CCC1)CCc1ccccc1
• InChI: InChI=1S/C17H23N3O/c1-2-20(12-11-14-7-4-3-5-8-14)13-16-18-17(21-19-16)15-9-6-10-15/h3-5,7-8,15H,2,6,9-13H2,1H3
• InChIKey: NMFFOTMUKPXKAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)(2-phenylethyl)amine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)(2-phenylethyl)amine
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-phenylethanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.17
• 极化表面积: 42.16 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.591781
• LogD (pH = 7.4): 3.7965672
• Log P: 3.889364
• 摩尔折射率: 85.2846 cm^3
• 极化性: 32.24365 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7