1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 226153
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(CC(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)c(onc1C)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H22N2O4/c1-11-15(12(2)24-19-11)9-18(21)20-6-5-13-7-16(22-3)17(23-4)8-14(13)10-20/h7-8H,5-6,9-10H2,1-4H3
• InChIKey: WKPDFDWFOUZQID-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)-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethyl-1,2-oxazol-4-yl)ethanone

登记号

• PubChem SID: 164282063
• PubChem CID: 17425678

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3958522
• LogD (pH = 7.4): 1.395899
• Log P: 1.3958997
• 摩尔折射率: 91.013 cm^3
• 极化性: 34.17756 Å^3
• 极化表面积: 64.8 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