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

• ChemBase编号: 187796
• 分子式: C18H21NO6
• 平均质量: 347.36244
• 单一同位素质量: 347.1368874
• SMILES: c12C(CC(=O)C3C(=O)OCC3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C2CCOC2=O)C)cc2c1OCO2
• InChI: InChI=1S/C18H21NO6/c1-19-5-3-10-7-14-16(25-9-24-14)17(22-2)15(10)12(19)8-13(20)11-4-6-23-18(11)21/h7,11-12H,3-6,8-9H2,1-2H3
• InChIKey: RYJBGPUJPSJGAR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243706
• PubChem CID: 3732626

理论计算性质

• Acid pKa: 9.032208
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.57614565
• LogD (pH = 7.4): 1.754219
• Log P: 1.6320578
• 摩尔折射率: 88.1018 cm^3
• 极化性: 34.62854 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

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