methyl (2R)-2-{[(3-pentafluorophenoxyphenyl)carbamoyl]amino}-3-phenylpropanoate

• ChemBase编号: 122544
• 分子式: C23H17F5N2O4
• 平均质量: 480.384096
• 单一同位素质量: 480.11084813
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)Oc1cc(NC(=O)N[C@@H](C(=O)OC)Cc2ccccc2)ccc1
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1cccc(c1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C23H17F5N2O4/c1-33-22(31)15(10-12-6-3-2-4-7-12)30-23(32)29-13-8-5-9-14(11-13)34-21-19(27)17(25)16(24)18(26)20(21)28/h2-9,11,15H,10H2,1H3,(H2,29,30,32)/t15-/m1/s1
• InChIKey: VWUPCKVHDWVYGT-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-{[(3-pentafluorophenoxyphenyl)carbamoyl]amino}-3-phenylpropanoate
• IUPAC传统名: methyl (2R)-2-{[(3-pentafluorophenoxyphenyl)carbamoyl]amino}-3-phenylpropanoate
• 别名: (R)-methyl 2-(3-(3-(perfluorophenoxy)phenyl)ureido)-3-phenylpropanoate

登记号

• PubChem SID: 162216897
• PubChem CID: 6586244

理论计算性质

• Acid pKa: 13.045873
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.1638517
• LogD (pH = 7.4): 5.163851
• Log P: 5.1638517
• 摩尔折射率: 111.7838 cm^3
• 极化性: 41.28389 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false