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

• ChemBase编号: 206354
• 分子式: C21H21NO3
• 平均质量: 335.39634
• 单一同位素质量: 335.15214354
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)c1cc(ccc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)c1cccc(c1)C
• InChI: InChI=1S/C21H21NO3/c1-4-15-10-19(23)25-21-14(3)20-16(9-18(15)21)11-22(12-24-20)17-7-5-6-13(2)8-17/h5-10H,4,11-12H2,1-3H3
• InChIKey: PPOKVUNTZLEQFX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262264
• PubChem CID: 1807512

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1675873
• LogD (pH = 7.4): 5.1675873
• Log P: 5.1675873
• 摩尔折射率: 98.8589 cm^3
• 极化性: 37.269295 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