ethyl 3-[7-(carbamoylmethoxy)-4-methyl-2-oxo-2H-chromen-3-yl]propanoate

• ChemBase编号: 197650
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N
• InChI: InChI=1S/C17H19NO6/c1-3-22-16(20)7-6-13-10(2)12-5-4-11(23-9-15(18)19)8-14(12)24-17(13)21/h4-5,8H,3,6-7,9H2,1-2H3,(H2,18,19)
• InChIKey: CRDGJRIPIASRRY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253560
• PubChem CID: 907563

理论计算性质

• Acid pKa: 14.943213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0632718
• LogD (pH = 7.4): 1.0632718
• Log P: 1.0632718
• 摩尔折射率: 84.9428 cm^3
• 极化性: 33.15122 Å^3
• 极化表面积: 104.92 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