ethyl 4-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-oxobutanoate

• ChemBase编号: 189481
• 分子式: C18H23NO6
• 平均质量: 349.37832
• 单一同位素质量: 349.15253746
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C18H23NO6/c1-4-23-15(21)9-12(20)8-13-16-11(5-6-19(13)2)7-14-17(18(16)22-3)25-10-24-14/h7,13H,4-6,8-10H2,1-3H3
• InChIKey: UHJAJKYQIGMBBM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245391
• PubChem CID: 3797073

理论计算性质

• Acid pKa: 10.454962
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.93356603
• LogD (pH = 7.4): 2.0742002
• Log P: 1.9194124
• 摩尔折射率: 90.0075 cm^3
• 极化性: 35.34271 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 7
• 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