ethyl 2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)benzoate

• ChemBase编号: 213962
• 分子式: C24H21NO6
• 平均质量: 419.42664
• 单一同位素质量: 419.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1c(C(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)c1ccccc1NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H21NO6/c1-4-29-23(27)15-7-5-6-8-19(15)25-22(26)10-18-14(3)17-9-16-13(2)12-30-20(16)11-21(17)31-24(18)28/h5-9,11-12H,4,10H2,1-3H3,(H,25,26)
• InChIKey: QOJMETLTEOMXHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)benzoate
• IUPAC传统名: ethyl 2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)benzoate

登记号

• PubChem SID: 164269872
• PubChem CID: 4869215

理论计算性质

• Acid pKa: 10.900053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7197614
• LogD (pH = 7.4): 4.7196264
• Log P: 4.7197633
• 摩尔折射率: 115.3876 cm^3
• 极化性: 44.418316 Å^3
• 极化表面积: 94.84 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: Derivatives & analogs of Natural Compounds