4-methyl-9-(2,4,6-trimethylphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 206738
• 分子式: C21H21NO3
• 平均质量: 335.39634
• 单一同位素质量: 335.15214354
• SMILES: N1(Cc2c3c(c(cc(=O)o3)C)ccc2OC1)c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)N1COc2c(C1)c1oc(=O)cc(c1cc2)C
• InChI: InChI=1S/C21H21NO3/c1-12-7-14(3)20(15(4)8-12)22-10-17-18(24-11-22)6-5-16-13(2)9-19(23)25-21(16)17/h5-9H,10-11H2,1-4H3
• InChIKey: SPPKJSUIFLZTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-9-(2,4,6-trimethylphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 4-methyl-9-(2,4,6-trimethylphenyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164262648
• PubChem CID: 1777045

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.23644
• LogD (pH = 7.4): 5.23644
• Log P: 5.23644
• 摩尔折射率: 99.2991 cm^3
• 极化性: 37.188942 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1
• 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