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

• ChemBase编号: 207267
• 分子式: C26H31NO3
• 平均质量: 405.52924
• 单一同位素质量: 405.23039386
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1CCCC
• InChI: InChI=1S/C26H31NO3/c1-4-6-8-19-10-12-22(13-11-19)27-16-21-14-23-20(9-7-5-2)15-24(28)30-26(23)18(3)25(21)29-17-27/h10-15H,4-9,16-17H2,1-3H3
• InChIKey: NSEZQIOSQHLQSA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263177
• PubChem CID: 1778553

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.390431
• LogD (pH = 7.4): 7.390431
• Log P: 7.390431
• 摩尔折射率: 121.8639 cm^3
• 极化性: 46.485485 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 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