3-(3,4-dimethylphenyl)-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 207754
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)c1cc(c(cc1)C)C
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H23NO3/c1-5-16-10-20(24)26-22-15(4)21-17(9-19(16)22)11-23(12-25-21)18-7-6-13(2)14(3)8-18/h6-10H,5,11-12H2,1-4H3
• InChIKey: OYSUZSNZWNDRRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethylphenyl)-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 3-(3,4-dimethylphenyl)-6-ethyl-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164263664
• PubChem CID: 4297234

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.681009
• LogD (pH = 7.4): 5.681009
• Log P: 5.681009
• 摩尔折射率: 103.9001 cm^3
• 极化性: 39.03343 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds