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

• ChemBase编号: 206106
• 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)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1CC
• InChI: InChI=1S/C24H27NO3/c1-4-6-7-17-8-10-20(11-9-17)25-14-19-12-21-18(5-2)13-22(26)28-24(21)16(3)23(19)27-15-25/h8-13H,4-7,14-15H2,1-3H3
• InChIKey: QTSHGGXOGOZLLD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262016
• PubChem CID: 1806807

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.501293
• LogD (pH = 7.4): 6.501293
• Log P: 6.501293
• 摩尔折射率: 112.6619 cm^3
• 极化性: 42.79747 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