3-(3,4-dimethylphenyl)-6,7,10-trimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 204851
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C22H23NO3/c1-12-6-7-18(8-13(12)2)23-10-17-9-19-14(3)15(4)22(24)26-21(19)16(5)20(17)25-11-23/h6-9H,10-11H2,1-5H3
• InChIKey: LKUJBCQBBDKIPJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260761
• PubChem CID: 1770589

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: 39.033306 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