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

• ChemBase编号: 206744
• 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(C(C)(C)C)cc2)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1)c1ccccc1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C28H27NO3/c1-18-26-20(16-29(17-31-26)22-12-10-21(11-13-22)28(2,3)4)14-24-23(15-25(30)32-27(18)24)19-8-6-5-7-9-19/h5-15H,16-17H2,1-4H3
• InChIKey: DDUOKZJGAKUCQD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262654
• PubChem CID: 1777065

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.888458
• LogD (pH = 7.4): 6.888458
• Log P: 6.888458
• 摩尔折射率: 137.1533 cm^3
• 极化性: 48.713192 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