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

• ChemBase编号: 205086
• 分子式: C22H16FNO3
• 平均质量: 361.3657432
• 单一同位素质量: 361.1114216
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1N1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C22H16FNO3/c1-13-20-14(11-24(12-26-20)19-9-5-4-8-18(19)23)10-17-15-6-2-3-7-16(15)22(25)27-21(13)17/h2-10H,11-12H2,1H3
• InChIKey: ACYZFWFWDSJJDX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260996
• PubChem CID: 1771875

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1948724
• LogD (pH = 7.4): 5.1948724
• Log P: 5.1948724
• 摩尔折射率: 100.5416 cm^3
• 极化性: 38.87864 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