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

• ChemBase编号: 206460
• 分子式: C26H22BrNO4
• 平均质量: 492.36118
• 单一同位素质量: 491.07322019
• SMILES: c12c(c(c3c(c2)CN(c2c(cc(cc2)Br)C)CO3)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1C)Br
• InChI: InChI=1S/C26H22BrNO4/c1-15-10-19(27)6-9-23(15)28-13-18-11-22-21(17-4-7-20(30-3)8-5-17)12-24(29)32-26(22)16(2)25(18)31-14-28/h4-12H,13-14H2,1-3H3
• InChIKey: XGXBDKSQQGHUDV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262370
• PubChem CID: 1775626

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.467904
• LogD (pH = 7.4): 6.467904
• Log P: 6.467904
• 摩尔折射率: 137.6146 cm^3
• 极化性: 48.399876 Å^3
• 极化表面积: 48.0 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