N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-methylpropanamide

• ChemBase编号: 451860
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: c1(c2nnc(o2)CCC(=O)N(C(c2cc3c(OCCO3)cc2)C)C)c(oc(c1)C)C
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C22H25N3O5/c1-13-11-17(15(3)29-13)22-24-23-20(30-22)7-8-21(26)25(4)14(2)16-5-6-18-19(12-16)28-10-9-27-18/h5-6,11-12,14H,7-10H2,1-4H3
• InChIKey: LBYCXRJYRQIRMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-methylpropanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-methylpropanamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7613416
• LogD (pH = 7.4): 1.7613416
• Log P: 1.7613416
• 摩尔折射率: 121.8364 cm^3
• 极化性: 42.319107 Å^3
• 极化表面积: 90.83 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: 7
• 质子供体: 0
• Log P: 1.34
• LOG S: -4.2
• 极化表面积: 90.83 Å^2
• 可自由旋转的化学键: 6