12-methyl-3-[3-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase编号: 205953
• 分子式: C23H16F3NO3
• 平均质量: 411.3732496
• 单一同位素质量: 411.10822804
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1c2OCN(Cc2cc2c1oc(=O)c1c2cccc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H16F3NO3/c1-13-20-14(9-19-17-7-2-3-8-18(17)22(28)30-21(13)19)11-27(12-29-20)16-6-4-5-15(10-16)23(24,25)26/h2-10H,11-12H2,1H3
• InChIKey: SJRJPGCSAJRCBH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261863
• PubChem CID: 1806249

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.930019
• LogD (pH = 7.4): 5.930019
• Log P: 5.930019
• 摩尔折射率: 106.2989 cm^3
• 极化性: 40.188194 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 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