methyl (2R)-3-(1H-indol-3-yl)-2-{[(4-pentafluorophenoxyphenyl)carbamoyl]amino}propanoate

• ChemBase编号: 121952
• 分子式: C25H18F5N3O4
• 平均质量: 519.420136
• 单一同位素质量: 519.12174717
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)Oc1ccc(NC(=O)N[C@@H](C(=O)OC)Cc2c[nH]c3c2cccc3)cc1
• Canonical SMILES: COC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)Nc1ccc(cc1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C25H18F5N3O4/c1-36-24(34)17(10-12-11-31-16-5-3-2-4-15(12)16)33-25(35)32-13-6-8-14(9-7-13)37-23-21(29)19(27)18(26)20(28)22(23)30/h2-9,11,17,31H,10H2,1H3,(H2,32,33,35)/t17-/m1/s1
• InChIKey: VAHLLASRRMDNCG-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-3-(1H-indol-3-yl)-2-{[(4-pentafluorophenoxyphenyl)carbamoyl]amino}propanoate
• IUPAC传统名: methyl (2R)-3-(1H-indol-3-yl)-2-{[(4-pentafluorophenoxyphenyl)carbamoyl]amino}propanoate
• 别名: (R)-methyl 3-(1H-indol-3-yl)-2-(3-(4-(perfluorophenoxy)phenyl)ureido)propanoate

登记号

• PubChem SID: 162216305
• PubChem CID: 1977702

理论计算性质

• Acid pKa: 13.919501
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 5.262614
• LogD (pH = 7.4): 5.2626133
• Log P: 5.262614
• 摩尔折射率: 122.8703 cm^3
• 极化性: 46.352932 Å^3
• 极化表面积: 92.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false