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

• ChemBase编号: 318512
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: c1(c2nnc(o2)CCC(=O)NC(Cc2ccccc2)c2ccccc2)c(oc(c1)C)C
• Canonical SMILES: O=C(NC(c1ccccc1)Cc1ccccc1)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C25H25N3O3/c1-17-15-21(18(2)30-17)25-28-27-24(31-25)14-13-23(29)26-22(20-11-7-4-8-12-20)16-19-9-5-3-6-10-19/h3-12,15,22H,13-14,16H2,1-2H3,(H,26,29)
• InChIKey: KKEPUGWVBDRZOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.984174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6808593
• LogD (pH = 7.4): 3.6808593
• Log P: 3.6808593
• 摩尔折射率: 130.6013 cm^3
• 极化性: 45.72252 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -6.64
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 8