2-(5-fluoro-2-methoxyphenyl)-2-({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino)acetic acid

• ChemBase ID: 419565
• Molecular Formular: C16H20FN3O5
• Molecular Mass: 353.3455032
• Monoisotopic Mass: 353.13869898
• SMILES: c1(C(N(Cc2nc(no2)CCOC)C)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COCCc1noc(n1)CN(C(c1cc(F)ccc1OC)C(=O)O)C
• InChI: InChI=1S/C16H20FN3O5/c1-20(9-14-18-13(19-25-14)6-7-23-2)15(16(21)22)11-8-10(17)4-5-12(11)24-3/h4-5,8,15H,6-7,9H2,1-3H3,(H,21,22)
• InChIKey: ZRFGBDICTLTBRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-methoxyphenyl)-2-({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino)acetic acid
• IUPAC Traditional name: (5-fluoro-2-methoxyphenyl)({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino)acetic acid
• Synonyms: (5-fluoro-2-methoxyphenyl)[{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8030202
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.059046693
• LogD (pH = 7.4): -1.5223528
• Log P: 0.91990316
• Molar Refractivity: 87.4431 cm^3
• Polarizability: 32.941257 Å^3
• Polar Surface Area: 97.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.42
• LOG S: -4.2
• Polar Surface Area: 97.92 Å^2
• Rotatable Bonds: 9