7-benzyl-3-(2,5-dimethylphenyl)-6,10-dimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 205603
• 分子式: C28H27NO3
• 平均质量: 425.51888
• 单一同位素质量: 425.19909373
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(c2c(ccc(c2)C)C)C1
• Canonical SMILES: Cc1ccc(c(c1)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1)C
• InChI: InChI=1S/C28H27NO3/c1-17-10-11-18(2)25(12-17)29-15-22-14-23-19(3)24(13-21-8-6-5-7-9-21)28(30)32-27(23)20(4)26(22)31-16-29/h5-12,14H,13,15-16H2,1-4H3
• InChIKey: PZTJCFWUMHVXEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-benzyl-3-(2,5-dimethylphenyl)-6,10-dimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 7-benzyl-3-(2,5-dimethylphenyl)-6,10-dimethyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164261513
• PubChem CID: 1773768

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.2103634
• LogD (pH = 7.4): 7.2103634
• Log P: 7.2103634
• 摩尔折射率: 128.3522 cm^3
• 极化性: 48.645405 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 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