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

• ChemBase编号: 228070
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N1(C(=O)Cc2cc3OCCc3cc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)Cc1ccc2c(c1)OCC2
• InChI: InChI=1S/C21H23NO4/c1-24-19-11-16-5-7-22(13-17(16)12-20(19)25-2)21(23)10-14-3-4-15-6-8-26-18(15)9-14/h3-4,9,11-12H,5-8,10,13H2,1-2H3
• InChIKey: WQTCGTKIOCEKIR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283980
• PubChem CID: 71755187

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.58264
• LogD (pH = 7.4): 2.58264
• Log P: 2.58264
• 摩尔折射率: 99.6026 cm^3
• 极化性: 38.190636 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 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