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

• ChemBase编号: 667442
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c2nnc(o2)CCC(=O)NC(c2ccccc2)C)c(oc(c1)C)C
• Canonical SMILES: O=C(NC(c1ccccc1)C)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C19H21N3O3/c1-12-11-16(14(3)24-12)19-22-21-18(25-19)10-9-17(23)20-13(2)15-7-5-4-6-8-15/h4-8,11,13H,9-10H2,1-3H3,(H,20,23)
• InChIKey: YHGUJJNEDUSDQD-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-phenylethyl)propanamide
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-(1-phenylethyl)propanamide
• 别名: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-(1-phenylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.846418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.024533
• LogD (pH = 7.4): 2.024533
• Log P: 2.024533
• 摩尔折射率: 105.9823 cm^3
• 极化性: 36.135456 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: 1.4
• LOG S: -5.25
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6