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

• ChemBase编号: 204872
• 分子式: C21H21NO3
• 平均质量: 335.39634
• 单一同位素质量: 335.15214354
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C21H21NO3/c1-12-7-5-6-8-18(12)22-10-16-9-17-13(2)14(3)21(23)25-20(17)15(4)19(16)24-11-22/h5-9H,10-11H2,1-4H3
• InChIKey: MZANFKAIAFXEHU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260782
• PubChem CID: 1770650

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1185694
• LogD (pH = 7.4): 5.1185694
• Log P: 5.1185694
• 摩尔折射率: 98.615 cm^3
• 极化性: 37.26929 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