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

• ChemBase编号: 205637
• 分子式: C27H25NO3
• 平均质量: 411.4923
• 单一同位素质量: 411.18344367
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C27H25NO3/c1-17-9-11-22(12-10-17)28-15-21-14-23-18(2)24(13-20-7-5-4-6-8-20)27(29)31-26(23)19(3)25(21)30-16-28/h4-12,14H,13,15-16H2,1-3H3
• InChIKey: WLQQDZYGWRVVDC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261547
• PubChem CID: 1774410

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.696942
• LogD (pH = 7.4): 6.696942
• Log P: 6.696942
• 摩尔折射率: 123.311 cm^3
• 极化性: 46.878906 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