methyl 3-{[5-(2,4-difluorophenyl)-2-hydroxy-3-iodophenyl]formamido}propanoate

• ChemBase编号: 5591
• 分子式: C17H14F2INO4
• 平均质量: 461.1986364
• 单一同位素质量: 460.99356237
• SMILES: Fc1cc(F)ccc1c1cc(c(c(c1)I)O)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1cc(cc(c1O)I)c1ccc(cc1F)F
• InChI: InChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)
• InChIKey: ZMRRBWRMQPQQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[5-(2,4-difluorophenyl)-2-hydroxy-3-iodophenyl]formamido}propanoate
• IUPAC传统名: methyl 3-{[5-(2,4-difluorophenyl)-2-hydroxy-3-iodophenyl]formamido}propanoate
• 别名: METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE

登记号

• PubChem SID: 160969019; 99444433
• PubChem CID: 25150855

理论计算性质

JChem

• Acid pKa: 6.8346524
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0969853
• LogD (pH = 7.4): 3.4599583
• Log P: 4.116461
• 摩尔折射率: 96.4986 cm^3
• 极化性: 37.54257 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.39
• LOG S: -4.62
• 溶解度: 1.10e-02 g/l

详细说明

DrugBank - DB07962

Drug information: experimental