ethyl 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-methoxy-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 183664
• 分子式: C22H20O7
• 平均质量: 396.39
• 单一同位素质量: 396.12090298
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)OC)CC)C(=O)OCC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCOC(=O)c1oc2cc(OC)c(cc2c(=O)c1c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C22H20O7/c1-4-12-8-14-17(10-16(12)25-3)29-21(22(24)26-5-2)19(20(14)23)13-6-7-15-18(9-13)28-11-27-15/h6-10H,4-5,11H2,1-3H3
• InChIKey: BRLRGABMAFSOOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-methoxy-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-methoxy-4-oxochromene-2-carboxylate

登记号

• PubChem SID: 164239574
• PubChem CID: 1535460

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1247826
• LogD (pH = 7.4): 4.1247826
• Log P: 4.1247826
• 摩尔折射率: 104.4355 cm^3
• 极化性: 40.185505 Å^3
• 极化表面积: 80.29 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