2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-[4-(2-methylpropyl)phenyl]ethan-1-one

• ChemBase编号: 187636
• 分子式: C24H29NO4
• 平均质量: 395.49136
• 单一同位素质量: 395.20965841
• SMILES: c12C(CC(=O)c3ccc(cc3)CC(C)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc(cc2)CC(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C24H29NO4/c1-15(2)11-16-5-7-17(8-6-16)20(26)13-19-22-18(9-10-25(19)3)12-21-23(24(22)27-4)29-14-28-21/h5-8,12,15,19H,9-11,13-14H2,1-4H3
• InChIKey: MQGNPMPKEAPDKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-[4-(2-methylpropyl)phenyl]ethan-1-one
• IUPAC传统名: 2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-[4-(2-methylpropyl)phenyl]ethanone

登记号

• PubChem SID: 164243546
• PubChem CID: 3279965

理论计算性质

• Acid pKa: 15.511791
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2501945
• LogD (pH = 7.4): 4.5255547
• Log P: 4.6386733
• 摩尔折射率: 113.2035 cm^3
• 极化性: 44.00871 Å^3
• 极化表面积: 48.0 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