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

• ChemBase编号: 396275
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(c2nnc(o2)CCC(=O)NCCc2ccc(cc2)O)c(oc(c1)C)C
• Canonical SMILES: O=C(CCc1nnc(o1)c1cc(oc1C)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C19H21N3O4/c1-12-11-16(13(2)25-12)19-22-21-18(26-19)8-7-17(24)20-10-9-14-3-5-15(23)6-4-14/h3-6,11,23H,7-10H2,1-2H3,(H,20,24)
• InChIKey: BTDBPWUVNYCSII-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-[2-(4-hydroxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide
• 别名: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.504586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5930111
• LogD (pH = 7.4): 1.5896735
• Log P: 1.5930539
• 摩尔折射率: 108.2994 cm^3
• 极化性: 36.762638 Å^3
• 极化表面积: 101.39 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: 6
• 质子供体: 2
• Log P: 0.49
• LOG S: -4.88
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 7