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

• ChemBase编号: 187741
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)CC(c1ncccc1)O
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)CC(c2ccccn2)O)C)cc2c1OCO2
• InChI: InChI=1S/C21H24N2O5/c1-23-8-6-13-9-18-20(28-12-27-18)21(26-2)19(13)16(23)10-14(24)11-17(25)15-5-3-4-7-22-15/h3-5,7,9,16-17,25H,6,8,10-12H2,1-2H3
• InChIKey: HACHLYKWDDBZRS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243651
• PubChem CID: 3771423

理论计算性质

• Acid pKa: 13.60537
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.44443473
• LogD (pH = 7.4): 1.6579721
• Log P: 1.7444755
• 摩尔折射率: 102.2261 cm^3
• 极化性: 40.165047 Å^3
• 极化表面积: 81.12 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