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

• ChemBase编号: 204139
• 分子式: C29H29NO4
• 平均质量: 455.54486
• 单一同位素质量: 455.20965841
• SMILES: c12c(c(c3c(c2)CN(CO3)c2ccc(C(C)(C)C)cc2)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C29H29NO4/c1-18-27-20(16-30(17-33-27)22-10-8-21(9-11-22)29(2,3)4)14-25-24(15-26(31)34-28(18)25)19-6-12-23(32-5)13-7-19/h6-15H,16-17H2,1-5H3
• InChIKey: HUCXNGWATKJLFA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260049
• PubChem CID: 1767903

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.7307863
• LogD (pH = 7.4): 6.7307863
• Log P: 6.7307863
• 摩尔折射率: 143.6165 cm^3
• 极化性: 51.216003 Å^3
• 极化表面积: 48.0 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