9-(4-bromo-3-methylphenyl)-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 205802
• 分子式: C19H16BrNO3
• 平均质量: 386.23924
• 单一同位素质量: 385.03135538
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)c1cc(c(cc1)Br)C
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(COc1cc2)c1ccc(c(c1)C)Br
• InChI: InChI=1S/C19H16BrNO3/c1-11-8-18(22)24-19-14(11)4-6-17-15(19)9-21(10-23-17)13-3-5-16(20)12(2)7-13/h3-8H,9-10H2,1-2H3
• InChIKey: DXLCPTFUMIIQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-bromo-3-methylphenyl)-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 9-(4-bromo-3-methylphenyl)-4-methyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164261712
• PubChem CID: 1774943

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.97835
• LogD (pH = 7.4): 4.97835
• Log P: 4.97835
• 摩尔折射率: 96.8395 cm^3
• 极化性: 36.41523 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds