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

• ChemBase编号: 218100
• 分子式: C19H17NO5
• 平均质量: 339.34198
• 单一同位素质量: 339.11067265
• SMILES: c12c(=O)cc(oc1cc(OC(=O)N(C)C)cc2OC)c1ccccc1
• Canonical SMILES: COc1cc(OC(=O)N(C)C)cc2c1c(=O)cc(o2)c1ccccc1
• InChI: InChI=1S/C19H17NO5/c1-20(2)19(22)24-13-9-16(23-3)18-14(21)11-15(25-17(18)10-13)12-7-5-4-6-8-12/h4-11H,1-3H3
• InChIKey: GEFFWPZJVCAYBX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274010
• PubChem CID: 16408080

理论计算性质

• Acid pKa: 15.2094965
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5307815
• LogD (pH = 7.4): 2.5307815
• Log P: 2.5307815
• 摩尔折射率: 93.0369 cm^3
• 极化性: 35.204384 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4
• 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