3-(6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-2H-chromen-2-one

• ChemBase编号: 194364
• 分子式: C22H21NO4
• 平均质量: 363.40644
• 单一同位素质量: 363.14705816
• SMILES: c1(C2=NC(Cc3c2cc(c(c3)OC)OC)(C)C)c(=O)oc2c(c1)cccc2
• Canonical SMILES: COc1cc2c(cc1OC)CC(N=C2c1cc2ccccc2oc1=O)(C)C
• InChI: InChI=1S/C22H21NO4/c1-22(2)12-14-10-18(25-3)19(26-4)11-15(14)20(23-22)16-9-13-7-5-6-8-17(13)27-21(16)24/h5-11H,12H2,1-4H3
• InChIKey: SNICUMZYPOCXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-2H-chromen-2-one
• IUPAC传统名: 3-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one

登记号

• PubChem SID: 164250274
• PubChem CID: 1081484

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.769392
• LogD (pH = 7.4): 3.7827046
• Log P: 3.782877
• 摩尔折射率: 103.6868 cm^3
• 极化性: 39.44049 Å^3
• 极化表面积: 57.12 Å^2
• 可自由旋转的化学键: 3
• 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