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

• ChemBase编号: 400026
• 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)NC(c2ccc(cc2)Cl)C)c(oc(c1)C)C
• Canonical SMILES: O=C(NC(c1ccc(cc1)Cl)C)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C19H20ClN3O3/c1-11-10-16(13(3)25-11)19-23-22-18(26-19)9-8-17(24)21-12(2)14-4-6-15(20)7-5-14/h4-7,10,12H,8-9H2,1-3H3,(H,21,24)
• InChIKey: LGBVPKZMSNMGNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)ethyl]-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[1-(4-chlorophenyl)ethyl]-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[1-(4-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: 14.168315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6285777
• LogD (pH = 7.4): 2.6285777
• Log P: 2.6285777
• 摩尔折射率: 110.7871 cm^3
• 极化性: 38.027348 Å^3
• 极化表面积: 81.16 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: 1
• Log P: 2.11
• LOG S: -6.0
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6