(15S)-13-(4-pentafluorophenoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase编号: 198303
• 分子式: C25H14F5N3O3
• 平均质量: 499.388976
• 单一同位素质量: 499.09553242
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2)c1ccc(Oc2c(c(c(c(c2F)F)F)F)F)cc1
• Canonical SMILES: O=C1N2Cc3[nH]c4c(c3C[C@H]2C(=O)N1c1ccc(cc1)Oc1c(F)c(F)c(c(c1F)F)F)cccc4
• InChI: InChI=1S/C25H14F5N3O3/c26-18-19(27)21(29)23(22(30)20(18)28)36-12-7-5-11(6-8-12)33-24(34)17-9-14-13-3-1-2-4-15(13)31-16(14)10-32(17)25(33)35/h1-8,17,31H,9-10H2/t17-/m0/s1
• InChIKey: OZIRGEPAZUNGLX-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-13-(4-pentafluorophenoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC传统名: (15S)-13-(4-pentafluorophenoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

登记号

• PubChem SID: 164254213
• PubChem CID: 1802055

理论计算性质

• Acid pKa: 12.971163
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.863968
• LogD (pH = 7.4): 4.863967
• Log P: 4.863968
• 摩尔折射率: 116.5714 cm^3
• 极化性: 44.18396 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds