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

• ChemBase编号: 207142
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: c12c3CN(c4c(cc(cc4C)C)C)COc3ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C22H23NO3/c1-12-8-13(2)20(14(3)9-12)23-10-18-19(25-11-23)7-6-17-15(4)16(5)22(24)26-21(17)18/h6-9H,10-11H2,1-5H3
• InChIKey: DGUUFNGRUNGREJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263052
• PubChem CID: 1778177

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.6319904
• LogD (pH = 7.4): 5.6319904
• Log P: 5.6319904
• 摩尔折射率: 103.6562 cm^3
• 极化性: 39.031513 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