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

• ChemBase编号: 378800
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(c2nnc(o2)CCC(=O)N(CCOc2ccc(cc2)C)C)c(oc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)CCc1nnc(o1)c1cc(oc1C)C)C
• InChI: InChI=1S/C21H25N3O4/c1-14-5-7-17(8-6-14)26-12-11-24(4)20(25)10-9-19-22-23-21(28-19)18-13-15(2)27-16(18)3/h5-8,13H,9-12H2,1-4H3
• InChIKey: QFNGLRIVKLBEEF-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-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
• 别名: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.264632
• LogD (pH = 7.4): 2.264632
• Log P: 2.264632
• 摩尔折射率: 117.441 cm^3
• 极化性: 40.431866 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -4.83
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 8