(5S)-5-(1H-indol-3-ylmethyl)-3-(4-pentafluorophenoxyphenyl)imidazolidine-2,4-dione

• ChemBase编号: 192595
• 分子式: C24H14F5N3O3
• 平均质量: 487.378276
• 单一同位素质量: 487.09553242
• SMILES: N1(C(=O)N[C@H](C1=O)Cc1c[nH]c2c1cccc2)c1ccc(Oc2c(c(c(c(c2F)F)F)F)F)cc1
• Canonical SMILES: O=C1N[C@H](C(=O)N1c1ccc(cc1)Oc1c(F)c(F)c(c(c1F)F)F)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H14F5N3O3/c25-17-18(26)20(28)22(21(29)19(17)27)35-13-7-5-12(6-8-13)32-23(33)16(31-24(32)34)9-11-10-30-15-4-2-1-3-14(11)15/h1-8,10,16,30H,9H2,(H,31,34)/t16-/m0/s1
• InChIKey: CYOWYABXOAPZND-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-(1H-indol-3-ylmethyl)-3-(4-pentafluorophenoxyphenyl)imidazolidine-2,4-dione
• IUPAC传统名: (5S)-5-(1H-indol-3-ylmethyl)-3-(4-pentafluorophenoxyphenyl)imidazolidine-2,4-dione

登记号

• PubChem SID: 164248505
• PubChem CID: 6573343

理论计算性质

• Acid pKa: 13.118893
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.9690633
• LogD (pH = 7.4): 4.969063
• Log P: 4.9690633
• 摩尔折射率: 113.2426 cm^3
• 极化性: 43.07197 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5
• 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