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-ol

• ChemBase编号: 190426
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: c12C(CC(c3ccc(cc3)CC(C)C)O)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(c2ccc(cc2)CC(C)C)O)C)cc2c1OCO2
• InChI: InChI=1S/C24H31NO4/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/h5-8,12,15,19-20,26H,9-11,13-14H2,1-4H3
• InChIKey: OVAVSXLWDUCRCT-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-ol
• 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]ethanol

登记号

• PubChem SID: 164246336
• PubChem CID: 3288893

理论计算性质

• Acid pKa: 14.447867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.18843
• LogD (pH = 7.4): 3.8793564
• Log P: 4.323536
• 摩尔折射率: 114.0429 cm^3
• 极化性: 44.57162 Å^3
• 极化表面积: 51.16 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

• 简要说明: Meso/DL (~1:1)
• 分类: Rare Derivatives of Natural Compounds