3-(4-bromo-3-methylphenyl)-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase编号: 206999
• 分子式: C23H18BrNO3
• 平均质量: 436.29792
• 单一同位素质量: 435.04700544
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)c1cc(c(cc1)Br)C
• Canonical SMILES: Brc1ccc(cc1C)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C23H18BrNO3/c1-13-9-16(7-8-20(13)24)25-11-15-10-19-17-5-3-4-6-18(17)23(26)28-22(19)14(2)21(15)27-12-25/h3-10H,11-12H2,1-2H3
• InChIKey: RWSKWDHOBWMBOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-bromo-3-methylphenyl)-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC传统名: 3-(4-bromo-3-methylphenyl)-12-methyl-2,4-dihydro-1,11-dioxa-3-azatetraphen-10-one

登记号

• PubChem SID: 164262909
• PubChem CID: 1777753

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.3343444
• LogD (pH = 7.4): 6.3343444
• Log P: 6.3343444
• 摩尔折射率: 112.9892 cm^3
• 极化性: 43.666492 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds