(2E)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-(2-methoxyphenyl)prop-2-en-1-one

• ChemBase编号: 189888
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1c(OC)cccc1)CCN(C2)C
• Canonical SMILES: COc1ccccc1/C=C/C(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C22H23NO5/c1-23-11-10-15-16(12-23)20(26-3)22-21(27-13-28-22)19(15)17(24)9-8-14-6-4-5-7-18(14)25-2/h4-9H,10-13H2,1-3H3/b9-8+
• InChIKey: MYPYEIOGLXPRQA-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-(2-methoxyphenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-(2-methoxyphenyl)prop-2-en-1-one

登记号

• PubChem SID: 164245798
• PubChem CID: 5881738

理论计算性质

• Acid pKa: 15.923798
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4635592
• LogD (pH = 7.4): 3.1571
• Log P: 3.1795015
• 摩尔折射率: 107.4226 cm^3
• 极化性: 40.918346 Å^3
• 极化表面积: 57.23 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: Rare Derivatives of Natural Compounds