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

• ChemBase编号: 206302
• 分子式: C22H22BrNO3
• 平均质量: 428.31898
• 单一同位素质量: 427.07830557
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(c1c(cc(cc1)Br)C)C2
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1C)Br
• InChI: InChI=1S/C22H22BrNO3/c1-4-5-15-10-20(25)27-22-14(3)21-16(9-18(15)22)11-24(12-26-21)19-7-6-17(23)8-13(19)2/h6-10H,4-5,11-12H2,1-3H3
• InChIKey: ZCSZEPPCYYQTHZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262212
• PubChem CID: 1807382

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.3809085
• LogD (pH = 7.4): 6.3809085
• Log P: 6.3809085
• 摩尔折射率: 111.0827 cm^3
• 极化性: 41.830505 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