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

• ChemBase编号: 206929
• 分子式: C29H29NO3
• 平均质量: 439.54546
• 单一同位素质量: 439.21474379
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(c2c(cc(cc2C)C)C)C1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C29H29NO3/c1-17-11-18(2)26(19(3)12-17)30-15-23-14-24-20(4)25(13-22-9-7-6-8-10-22)29(31)33-28(24)21(5)27(23)32-16-30/h6-12,14H,13,15-16H2,1-5H3
• InChIKey: WGIHHRGGQRGSNB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262839
• PubChem CID: 1777598

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.7237844
• LogD (pH = 7.4): 7.7237844
• Log P: 7.7237844
• 摩尔折射率: 133.3934 cm^3
• 极化性: 50.41097 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