2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-phenylacetamide

• ChemBase编号: 194252
• 分子式: C19H17NO4
• 平均质量: 323.34258
• 单一同位素质量: 323.11575803
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)COc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C19H17NO4/c1-12-10-18(22)24-19-13(2)16(9-8-15(12)19)23-11-17(21)20-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,21)
• InChIKey: JFFXPBPKROKMNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-phenylacetamide
• IUPAC传统名: 2-[(4,8-dimethyl-2-oxochromen-7-yl)oxy]-N-phenylacetamide

登记号

• PubChem SID: 164250162
• PubChem CID: 906752

理论计算性质

• Acid pKa: 12.578699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3507895
• LogD (pH = 7.4): 3.3507867
• Log P: 3.3507895
• 摩尔折射率: 91.6969 cm^3
• 极化性: 34.45658 Å^3
• 极化表面积: 64.63 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