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

• ChemBase编号: 494725
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: n1c(onc1CCNC(=O)C(c1cc(Cl)ccc1)O)C1CCCC1
• Canonical SMILES: O=C(C(c1cccc(c1)Cl)O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H20ClN3O3/c18-13-7-3-6-12(10-13)15(22)16(23)19-9-8-14-20-17(24-21-14)11-4-1-2-5-11/h3,6-7,10-11,15,22H,1-2,4-5,8-9H2,(H,19,23)
• InChIKey: CJOXYDMVEODTGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.363046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.890241
• LogD (pH = 7.4): 2.8902361
• Log P: 2.890241
• 摩尔折射率: 90.7082 cm^3
• 极化性: 34.559925 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.75
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6