(2R)-2-cyclohexyl-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-hydroxyacetamide

• ChemBase编号: 693042
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: n1c(onc1CCNC(=O)[C@@H](C1CCCCC1)O)C1CCCC1
• Canonical SMILES: O=C([C@@H](C1CCCCC1)O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H27N3O3/c21-15(12-6-2-1-3-7-12)16(22)18-11-10-14-19-17(23-20-14)13-8-4-5-9-13/h12-13,15,21H,1-11H2,(H,18,22)/t15-/m1/s1
• InChIKey: BGHGVGBWQUILOY-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-hydroxyacetamide
• IUPAC传统名: (2R)-2-cyclohexyl-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-hydroxyacetamide
• 别名: (2R)-2-cyclohexyl-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-hydroxyacetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.58

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.933212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.614389
• LogD (pH = 7.4): 2.6143875
• Log P: 2.614389
• 摩尔折射率: 87.0358 cm^3
• 极化性: 33.39541 Å^3
• 极化表面积: 88.25 Å^2