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

• ChemBase编号: 190616
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1cn(c3c1cccc3)C)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)C(=O)/C=C/c1cn(c2c1cccc2)C
• InChI: InChI=1S/C24H24N2O4/c1-25-11-10-17-18(13-25)22(28-3)24-23(29-14-30-24)21(17)20(27)9-8-15-12-26(2)19-7-5-4-6-16(15)19/h4-9,12H,10-11,13-14H2,1-3H3/b9-8+
• InChIKey: FQCJANPELUGHCL-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-(1-methyl-1H-indol-3-yl)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-(1-methylindol-3-yl)prop-2-en-1-one

登记号

• PubChem SID: 164246526
• PubChem CID: 5939158

理论计算性质

• Acid pKa: 16.014519
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.94366
• LogD (pH = 7.4): 3.6372087
• Log P: 3.6596107
• 摩尔折射率: 116.9426 cm^3
• 极化性: 45.364807 Å^3
• 极化表面积: 52.93 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: Rare Derivatives of Natural Compounds