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

• ChemBase ID: 658529
• Molecular Formular: C15H17FN2O3S
• Molecular Mass: 324.3704832
• Monoisotopic Mass: 324.09439163
• SMILES: c1(C(N(Cc2nc(sc2)C)C)C(=O)O)c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1C(N(Cc1csc(n1)C)C)C(=O)O
• InChI: InChI=1S/C15H17FN2O3S/c1-9-17-11(8-22-9)7-18(2)14(15(19)20)12-5-4-10(16)6-13(12)21-3/h4-6,8,14H,7H2,1-3H3,(H,19,20)
• InChIKey: NGSSIPJTTOVCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.100446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.61418736
• LogD (pH = 7.4): -0.94628984
• Log P: 1.1166154
• Molar Refractivity: 80.8497 cm^3
• Polarizability: 31.136778 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -6.07
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6