[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](4-methoxy-4-methylpentan-2-yl)amine

• ChemBase编号: 748995
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: n1c(onc1CNC(CC(OC)(C)C)C)C1CCCC1
• Canonical SMILES: COC(CC(NCc1noc(n1)C1CCCC1)C)(C)C
• InChI: InChI=1S/C15H27N3O2/c1-11(9-15(2,3)19-4)16-10-13-17-14(20-18-13)12-7-5-6-8-12/h11-12,16H,5-10H2,1-4H3
• InChIKey: COZIWOJPTOGCTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7566895
• LogD (pH = 7.4): 2.2588148
• Log P: 2.4816422
• 摩尔折射率: 79.8594 cm^3
• 极化性: 30.791756 Å^3
• 极化表面积: 60.18 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: 1
• Log P: 2.06
• LOG S: -2.0
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 7