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

• ChemBase编号: 362958
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1c(noc1C1CCC1)CN(CCC(c1ccccc1)C)C
• Canonical SMILES: CN(Cc1noc(n1)C1CCC1)CCC(c1ccccc1)C
• InChI: InChI=1S/C18H25N3O/c1-14(15-7-4-3-5-8-15)11-12-21(2)13-17-19-18(22-20-17)16-9-6-10-16/h3-5,7-8,14,16H,6,9-13H2,1-2H3
• InChIKey: GVFXVYQBYAWVBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.137306
• LogD (pH = 7.4): 4.2040963
• Log P: 4.26775
• 摩尔折射率: 89.6856 cm^3
• 极化性: 34.08662 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: 3.7
• LOG S: -3.54
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7