ethyl 3-{7-[(dimethylcarbamoyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase编号: 195468
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N(C)C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)N(C)C
• InChI: InChI=1S/C20H25NO6/c1-6-25-18(23)10-8-15-12(2)14-7-9-16(26-11-17(22)21(4)5)13(3)19(14)27-20(15)24/h7,9H,6,8,10-11H2,1-5H3
• InChIKey: VXUYRRYAMMVBIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{7-[(dimethylcarbamoyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC传统名: ethyl 3-{7-[(dimethylcarbamoyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}propanoate

登记号

• PubChem SID: 164251378
• PubChem CID: 1749034

理论计算性质

• Acid pKa: 16.648481
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0240452
• LogD (pH = 7.4): 2.0240452
• Log P: 2.0240452
• 摩尔折射率: 99.7774 cm^3
• 极化性: 38.574123 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