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

• ChemBase编号: 207268
• 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(C1)C(c1ccccc1)C
• Canonical SMILES: CC(N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H27NO3/c1-18-24-15-23-16-29(20(3)22-12-8-5-9-13-22)17-31-26(23)19(2)27(24)32-28(30)25(18)14-21-10-6-4-7-11-21/h4-13,15,20H,14,16-17H2,1-3H3
• InChIKey: AUYLVDVNNTYPBM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263178
• PubChem CID: 3384961

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.2690864
• LogD (pH = 7.4): 6.43094
• Log P: 6.4334483
• 摩尔折射率: 126.8027 cm^3
• 极化性: 49.19745 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 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