5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl N,N-dimethylcarbamate

• ChemBase编号: 218780
• 分子式: C18H15NO5
• 平均质量: 325.3154
• 单一同位素质量: 325.09502259
• SMILES: c12c(=O)cc(oc1cc(OC(=O)N(C)C)cc2O)c1ccccc1
• Canonical SMILES: O=C(N(C)C)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C18H15NO5/c1-19(2)18(22)23-12-8-13(20)17-14(21)10-15(24-16(17)9-12)11-6-4-3-5-7-11/h3-10,20H,1-2H3
• InChIKey: BCSRPKDITSZXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl N,N-dimethylcarbamate
• IUPAC传统名: 5-hydroxy-4-oxo-2-phenylchromen-7-yl N,N-dimethylcarbamate

登记号

• PubChem SID: 164274690
• PubChem CID: 16408727

理论计算性质

• Acid pKa: 8.098054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.033802
• LogD (pH = 7.4): 2.9562728
• Log P: 3.0348873
• 摩尔折射率: 88.5546 cm^3
• 极化性: 33.298008 Å^3
• 极化表面积: 76.07 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