methyl (2R)-2-{[(4-pentafluorophenoxyphenyl)carbamoyl]amino}-3-phenylpropanoate

• ChemBase编号: 121953
• 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)Oc1ccc(NC(=O)N[C@@H](C(=O)OC)Cc2ccccc2)cc1
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1ccc(cc1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C23H17F5N2O4/c1-33-22(31)15(11-12-5-3-2-4-6-12)30-23(32)29-13-7-9-14(10-8-13)34-21-19(27)17(25)16(24)18(26)20(21)28/h2-10,15H,11H2,1H3,(H2,29,30,32)/t15-/m1/s1
• InChIKey: NEIXKIQHAAQBEH-OAHLLOKOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216306
• PubChem CID: 7061855

理论计算性质

• Acid pKa: 13.922099
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.1638517
• LogD (pH = 7.4): 5.1638513
• Log P: 5.1638517
• 摩尔折射率: 111.7838 cm^3
• 极化性: 41.28319 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