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

• ChemBase编号: 207472
• 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)CC)cc2c(c1C)OCN(C2)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C24H27NO3/c1-6-16-12-21(26)28-23-15(2)22-17(11-20(16)23)13-25(14-27-22)19-9-7-18(8-10-19)24(3,4)5/h7-12H,6,13-14H2,1-5H3
• InChIKey: MXGKOJXNZGGIMQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263382
• PubChem CID: 1779841

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.199222
• LogD (pH = 7.4): 6.199222
• Log P: 6.199222
• 摩尔折射率: 112.4836 cm^3
• 极化性: 42.79599 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