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

• ChemBase编号: 686341
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(onc1CNC(COc1ccccc1)C)C1CCCC1
• Canonical SMILES: CC(COc1ccccc1)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H23N3O2/c1-13(12-21-15-9-3-2-4-10-15)18-11-16-19-17(22-20-16)14-7-5-6-8-14/h2-4,9-10,13-14,18H,5-8,11-12H2,1H3
• InChIKey: RNVBRGSTYIOKSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.392527
• LogD (pH = 7.4): 3.4912243
• Log P: 3.5608609
• 摩尔折射率: 85.4457 cm^3
• 极化性: 32.998486 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: 2.97
• LOG S: -2.92
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 7