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

• ChemBase编号: 187883
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)Cc2ccc(cc2)OC)C)cc2c1OCO2
• InChI: InChI=1S/C22H25NO5/c1-23-9-8-15-11-19-21(28-13-27-19)22(26-3)20(15)18(23)12-16(24)10-14-4-6-17(25-2)7-5-14/h4-7,11,18H,8-10,12-13H2,1-3H3
• InChIKey: MHDVDVAKLLLRGN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243793
• PubChem CID: 3666150

理论计算性质

• Acid pKa: 15.381235
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7773721
• LogD (pH = 7.4): 3.079259
• Log P: 3.2011504
• 摩尔折射率: 105.3308 cm^3
• 极化性: 41.104767 Å^3
• 极化表面积: 57.23 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