2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N,N-dimethylacetamide

• ChemBase编号: 187257
• 分子式: C15H17NO4
• 平均质量: 275.29978
• 单一同位素质量: 275.11575803
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N(C)C)cc2)C)C
• Canonical SMILES: O=C(N(C)C)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C15H17NO4/c1-9-10(2)15(18)20-13-7-11(5-6-12(9)13)19-8-14(17)16(3)4/h5-7H,8H2,1-4H3
• InChIKey: KADHWZBHHXWDKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]-N,N-dimethylacetamide

登记号

• PubChem SID: 164243167
• PubChem CID: 843235

理论计算性质

• Acid pKa: 16.648941
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4390262
• LogD (pH = 7.4): 1.4390262
• Log P: 1.4390262
• 摩尔折射率: 74.3511 cm^3
• 极化性: 28.64766 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 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