ethyl 3-{7-[(dimethylcarbamoyl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase编号: 196185
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N(C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N(C)C
• InChI: InChI=1S/C19H23NO6/c1-5-24-18(22)9-8-15-12(2)14-7-6-13(10-16(14)26-19(15)23)25-11-17(21)20(3)4/h6-7,10H,5,8-9,11H2,1-4H3
• InChIKey: MILGLQWQTGFTAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{7-[(dimethylcarbamoyl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC传统名: ethyl 3-{7-[(dimethylcarbamoyl)methoxy]-4-methyl-2-oxochromen-3-yl}propanoate

登记号

• PubChem SID: 164252095
• PubChem CID: 1800273

理论计算性质

• Acid pKa: 16.648941
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5106238
• LogD (pH = 7.4): 1.5106238
• Log P: 1.5106238
• 摩尔折射率: 94.7362 cm^3
• 极化性: 36.813595 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 8
• 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