3-(3-pentafluorophenoxyphenyl)-1-{4-[(4-{[(3-pentafluorophenoxyphenyl)carbamoyl]amino}phenyl)methyl]phenyl}urea

• ChemBase编号: 96273
• 分子式: C39H22F10N4O4
• 平均质量: 800.600412
• 单一同位素质量: 800.1481374
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)c1cc(ccc1)NC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)Nc1cc(ccc1)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(Nc1cccc(c1)Oc1c(F)c(F)c(c(c1F)F)F)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)Nc1cccc(c1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C39H22F10N4O4/c40-26-28(42)32(46)36(33(47)29(26)43)56-24-5-1-3-22(16-24)52-38(54)50-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)51-39(55)53-23-4-2-6-25(17-23)57-37-34(48)30(44)27(41)31(45)35(37)49/h1-14,16-17H,15H2,(H2,50,52,54)(H2,51,53,55)
• InChIKey: ZYSRVTFBIPNQJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-pentafluorophenoxyphenyl)-1-{4-[(4-{[(3-pentafluorophenoxyphenyl)carbamoyl]amino}phenyl)methyl]phenyl}urea
• IUPAC传统名: 3-(3-pentafluorophenoxyphenyl)-1-{4-[(4-{[(3-pentafluorophenoxyphenyl)carbamoyl]amino}phenyl)methyl]phenyl}urea
• 别名: N-{4-[4-({[3-(2,3,4,5,6-pentafluorophenoxy)anilino]carbonyl}amino)benzyl]phenyl}-N'-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]urea

登记号

• MDL号: MFCD00225614
• PubChem SID: 162082922
• PubChem CID: 2781240

理论计算性质

• Acid pKa: 11.100658
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 10.783451
• LogD (pH = 7.4): 10.78337
• Log P: 10.783452
• 摩尔折射率: 190.4304 cm^3
• 极化性: 67.238686 Å^3
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false