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

• ChemBase编号: 193199
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)/C=C/c1c[nH]c2c1cccc2
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)/C=C/c2c[nH]c3c2cccc3)C)cc2c1OCO2
• InChI: InChI=1S/C24H24N2O4/c1-26-10-9-15-11-21-23(30-14-29-21)24(28-2)22(15)20(26)12-17(27)8-7-16-13-25-19-6-4-3-5-18(16)19/h3-8,11,13,20,25H,9-10,12,14H2,1-2H3/b8-7+
• InChIKey: SFCDKHFGEPUQLE-BQYQJAHWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249109
• PubChem CID: 6110058

理论计算性质

• Acid pKa: 16.208614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5603077
• LogD (pH = 7.4): 3.8611453
• Log P: 3.9826758
• 摩尔折射率: 115.6484 cm^3
• 极化性: 45.465324 Å^3
• 极化表面积: 63.79 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

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds