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

• ChemBase编号: 206676
• 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(cc1)C(CC)C
• Canonical SMILES: CCC(c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1CC)C
• InChI: InChI=1S/C24H27NO3/c1-5-15(3)18-7-9-20(10-8-18)25-13-19-11-21-17(6-2)12-22(26)28-24(21)16(4)23(19)27-14-25/h7-12,15H,5-6,13-14H2,1-4H3
• InChIKey: MNRWXBMAKUOPIJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262586
• PubChem CID: 3717139

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.343744
• LogD (pH = 7.4): 6.343744
• Log P: 6.343744
• 摩尔折射率: 112.6095 cm^3
• 极化性: 42.79665 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