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

• ChemBase编号: 467631
• 分子式: C15H16ClN3O3
• 平均质量: 321.75884
• 单一同位素质量: 321.08801907
• SMILES: n1c(noc1CCNC(=O)C(c1c(Cl)cccc1)O)C1CC1
• Canonical SMILES: O=C(C(c1ccccc1Cl)O)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C15H16ClN3O3/c16-11-4-2-1-3-10(11)13(20)15(21)17-8-7-12-18-14(19-22-12)9-5-6-9/h1-4,9,13,20H,5-8H2,(H,17,21)
• InChIKey: SKSJBJVUDBOHCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.217697
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0497625
• LogD (pH = 7.4): 2.049756
• Log P: 2.0497625
• 摩尔折射率: 81.5062 cm^3
• 极化性: 30.910572 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: 0.82
• LOG S: -2.25
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6