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

• ChemBase编号: 439834
• 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)NCc2cc(OC)ccc2)c(oc(c1)C)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C19H21N3O4/c1-12-9-16(13(2)25-12)19-22-21-18(26-19)8-7-17(23)20-11-14-5-4-6-15(10-14)24-3/h4-6,9-10H,7-8,11H2,1-3H3,(H,20,23)
• InChIKey: HALUFONSUFPXCE-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-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.767434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4502867
• LogD (pH = 7.4): 1.4502867
• Log P: 1.4502867
• 摩尔折射率: 108.0267 cm^3
• 极化性: 36.83063 Å^3
• 极化表面积: 90.39 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: 1
• Log P: 1.01
• LOG S: -4.51
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6