9-(2,5-dimethylphenyl)-4-ethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 207516
• 分子式: C21H21NO3
• 平均质量: 335.39634
• 单一同位素质量: 335.15214354
• SMILES: c12c3c(c(cc(=O)o3)CC)ccc2OCN(C1)c1c(ccc(c1)C)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc1c2CN(CO1)c1cc(C)ccc1C
• InChI: InChI=1S/C21H21NO3/c1-4-15-10-20(23)25-21-16(15)7-8-19-17(21)11-22(12-24-19)18-9-13(2)5-6-14(18)3/h5-10H,4,11-12H2,1-3H3
• InChIKey: YCDVRSUMTIOVKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,5-dimethylphenyl)-4-ethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 9-(2,5-dimethylphenyl)-4-ethyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164263426
• PubChem CID: 1779969

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: 37.26695 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