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

• ChemBase编号: 205955
• 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)CCCC)cc2c(c1C)OCN(C2)c1cc(Br)ccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1cccc(c1)Br
• InChI: InChI=1S/C22H22BrNO3/c1-3-4-6-15-10-20(25)27-22-14(2)21-16(9-19(15)22)12-24(13-26-21)18-8-5-7-17(23)11-18/h5,7-11H,3-4,6,12-13H2,1-2H3
• InChIKey: AHLRUDIIODXQAE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261865
• PubChem CID: 1806256

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.312056
• LogD (pH = 7.4): 6.312056
• Log P: 6.312056
• 摩尔折射率: 110.6425 cm^3
• 极化性: 41.904694 Å^3
• 极化表面积: 38.77 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