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

• ChemBase编号: 206962
• 分子式: C28H27NO3
• 平均质量: 425.51888
• 单一同位素质量: 425.19909373
• SMILES: c12c(c(c3c(c2)CN(CO3)c2ccc(cc2)CCCC)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: CCCCc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccccc1
• InChI: InChI=1S/C28H27NO3/c1-3-4-8-20-11-13-23(14-12-20)29-17-22-15-25-24(21-9-6-5-7-10-21)16-26(30)32-28(25)19(2)27(22)31-18-29/h5-7,9-16H,3-4,8,17-18H2,1-2H3
• InChIKey: PLVFNRCPDXEHBH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262872
• PubChem CID: 1777683

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.190529
• LogD (pH = 7.4): 7.190529
• Log P: 7.190529
• 摩尔折射率: 137.3316 cm^3
• 极化性: 48.714684 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