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

• ChemBase编号: 203955
• 分子式: C22H16BrNO3
• 平均质量: 422.27134
• 单一同位素质量: 421.03135538
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C22H16BrNO3/c1-13-20-14(11-24(12-26-20)16-6-4-5-15(23)10-16)9-19-17-7-2-3-8-18(17)22(25)27-21(13)19/h2-10H,11-12H2,1H3
• InChIKey: YMPMQRYKDKHUOO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259865
• PubChem CID: 1767332

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.8209233
• LogD (pH = 7.4): 5.8209233
• Log P: 5.8209233
• 摩尔折射率: 107.948 cm^3
• 极化性: 41.904846 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