9-(3-ethylphenyl)-3,4-dimethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 206278
• 分子式: C21H21NO3
• 平均质量: 335.39634
• 单一同位素质量: 335.15214354
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)C)C)c1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C21H21NO3/c1-4-15-6-5-7-16(10-15)22-11-18-19(24-12-22)9-8-17-13(2)14(3)21(23)25-20(17)18/h5-10H,4,11-12H2,1-3H3
• InChIKey: ZASXYDHFNHYNJL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262188
• PubChem CID: 1807323

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0497165
• LogD (pH = 7.4): 5.0497165
• Log P: 5.0497165
• 摩尔折射率: 98.1748 cm^3
• 极化性: 37.344112 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