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

• ChemBase编号: 322251
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: c1(c2nnc(o2)CCC(=O)NCCc2c(Cl)cccc2)c(oc(c1)C)C
• Canonical SMILES: O=C(CCc1nnc(o1)c1cc(oc1C)C)NCCc1ccccc1Cl
• InChI: InChI=1S/C19H20ClN3O3/c1-12-11-15(13(2)25-12)19-23-22-18(26-19)8-7-17(24)21-10-9-14-5-3-4-6-16(14)20/h3-6,11H,7-10H2,1-2H3,(H,21,24)
• InChIKey: CLZJLAMRZHQEER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5006638
• LogD (pH = 7.4): 2.5006638
• Log P: 2.500664
• 摩尔折射率: 111.1233 cm^3
• 极化性: 38.03252 Å^3
• 极化表面积: 81.16 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: 1.87
• LOG S: -5.66
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 7