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

• ChemBase编号: 187645
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c12C(CC(=O)C3(C(=O)OCC3)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C2(C)CCOC2=O)C)cc2c1OCO2
• InChI: InChI=1S/C19H23NO6/c1-19(5-7-24-18(19)22)14(21)9-12-15-11(4-6-20(12)2)8-13-16(17(15)23-3)26-10-25-13/h8,12H,4-7,9-10H2,1-3H3
• InChIKey: ZEBJLZFDIVCYJM-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)-3-methyloxolan-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)-3-methyloxolan-2-one

登记号

• PubChem SID: 164243555
• PubChem CID: 3788762

理论计算性质

• Acid pKa: 17.070189
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8045809
• LogD (pH = 7.4): 2.0761495
• Log P: 2.1880722
• 摩尔折射率: 92.6028 cm^3
• 极化性: 36.458878 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: Ring-Chain Tautomers
• 分类: Rare Derivatives of Natural Compounds