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

• ChemBase编号: 203993
• 分子式: C24H27NO3
• 平均质量: 377.47608
• 单一同位素质量: 377.19909373
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)Cc1ccc(cc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H27NO3/c1-4-5-6-19-12-22(26)28-24-17(3)23-20(11-21(19)24)14-25(15-27-23)13-18-9-7-16(2)8-10-18/h7-12H,4-6,13-15H2,1-3H3
• InChIKey: LQCMSCVQZPUCEV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259903
• PubChem CID: 1767459

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.7872314
• LogD (pH = 7.4): 5.888619
• Log P: 5.8900776
• 摩尔折射率: 112.175 cm^3
• 极化性: 43.189842 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 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