1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 632011
• 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)N2Cc3c(cc(c(c3)OC)OC)CC2)c(oc(c1)C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C22H25N3O5/c1-13-9-17(14(2)29-13)22-24-23-20(30-22)5-6-21(26)25-8-7-15-10-18(27-3)19(28-4)11-16(15)12-25/h9-11H,5-8,12H2,1-4H3
• InChIKey: IJIWWCNCDRJTHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 2-{3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]propanoyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.55618
• LogD (pH = 7.4): 1.55618
• Log P: 1.55618
• 摩尔折射率: 122.6962 cm^3
• 极化性: 42.31725 Å^3
• 极化表面积: 90.83 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0
• Log P: 0.44
• LOG S: -4.29
• 极化表面积: 90.83 Å^2