methyl 2-{4,8-dimethyl-2-oxo-7-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethoxy]-2H-chromen-3-yl}acetate

• ChemBase编号: 224840
• 分子式: C19H20N2O7
• 平均质量: 388.3713
• 单一同位素质量: 388.12705099
• SMILES: N1(C(=O)NCC1)C(=O)COc1c(c2oc(=O)c(c(c2cc1)C)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)N1CCNC1=O
• InChI: InChI=1S/C19H20N2O7/c1-10-12-4-5-14(27-9-15(22)21-7-6-20-19(21)25)11(2)17(12)28-18(24)13(10)8-16(23)26-3/h4-5H,6-9H2,1-3H3,(H,20,25)
• InChIKey: RVFIRBWXYHRHMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4,8-dimethyl-2-oxo-7-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethoxy]-2H-chromen-3-yl}acetate
• IUPAC传统名: methyl 2-{4,8-dimethyl-2-oxo-7-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethoxy]chromen-3-yl}acetate

登记号

• PubChem SID: 164280750
• PubChem CID: 52905361

理论计算性质

• 极化表面积: 111.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.920236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70620644
• LogD (pH = 7.4): 0.7062051
• Log P: 0.70620644
• 摩尔折射率: 96.7014 cm^3
• 极化性: 37.313023 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds