4-[4-(trifluoromethyl)phenyl]-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase编号: 206587
• 分子式: C22H14F3NO3
• 平均质量: 397.3466696
• 单一同位素质量: 397.09257797
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)cccc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c2c1cccc2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H14F3NO3/c23-22(24,25)13-5-7-14(8-6-13)26-11-18-19(28-12-26)10-9-16-15-3-1-2-4-17(15)21(27)29-20(16)18/h1-10H,11-12H2
• InChIKey: OWYMJVVOOIAAFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(trifluoromethyl)phenyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one
• IUPAC传统名: 4-[4-(trifluoromethyl)phenyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one

登记号

• PubChem SID: 164262497
• PubChem CID: 1776045

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.416598
• LogD (pH = 7.4): 5.416598
• Log P: 5.416598
• 摩尔折射率: 101.2577 cm^3
• 极化性: 38.43007 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