3-(2,3-dihydro-1-benzofuran-5-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 227568
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: N1(C(=O)CCc2cc3c(OCC3)cc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)CCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C22H25NO4/c1-25-20-12-16-7-9-23(14-18(16)13-21(20)26-2)22(24)6-4-15-3-5-19-17(11-15)8-10-27-19/h3,5,11-13H,4,6-10,14H2,1-2H3
• InChIKey: SOISBULZSMXAEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

登记号

• PubChem SID: 164283478
• PubChem CID: 71754696

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0272083
• LogD (pH = 7.4): 3.0272086
• Log P: 3.0272086
• 摩尔折射率: 104.2036 cm^3
• 极化性: 40.032063 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds