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

• ChemBase编号: 190513
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1c(c(OC)ccc1)OC)CCN(C2)C
• Canonical SMILES: COc1c(cccc1OC)/C=C/C(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C23H25NO6/c1-24-11-10-15-16(12-24)21(28-4)23-22(29-13-30-23)19(15)17(25)9-8-14-6-5-7-18(26-2)20(14)27-3/h5-9H,10-13H2,1-4H3/b9-8+
• InChIKey: IWSMHYVDECGILP-CMDGGOBGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246423
• PubChem CID: 5883194

理论计算性质

• Acid pKa: 15.790417
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3058894
• LogD (pH = 7.4): 2.9994287
• Log P: 3.0218303
• 摩尔折射率: 113.8858 cm^3
• 极化性: 43.44813 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 6
• 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