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

• ChemBase编号: 374687
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: n1c(noc1C1CCC1)CN(Cc1cc(c(cc1)OC)F)CC
• Canonical SMILES: CCN(Cc1noc(n1)C1CCC1)Cc1ccc(c(c1)F)OC
• InChI: InChI=1S/C17H22FN3O2/c1-3-21(10-12-7-8-15(22-2)14(18)9-12)11-16-19-17(23-20-16)13-5-4-6-13/h7-9,13H,3-6,10-11H2,1-2H3
• InChIKey: LWJFMUUZOOKFKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2141793
• LogD (pH = 7.4): 3.5591795
• Log P: 3.565951
• 摩尔折射率: 87.2092 cm^3
• 极化性: 32.685722 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.27
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7