2-(3-acetyl-2-fluorophenyl)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetic acid

• ChemBase ID: 742338
• Molecular Formular: C15H15FN2O3S
• Molecular Mass: 322.3546032
• Monoisotopic Mass: 322.07874157
• SMILES: c1(c(c(C(=O)C)ccc1)F)C(N(Cc1nccs1)C)C(=O)O
• Canonical SMILES: CN(C(c1cccc(c1F)C(=O)C)C(=O)O)Cc1nccs1
• InChI: InChI=1S/C15H15FN2O3S/c1-9(19)10-4-3-5-11(13(10)16)14(15(20)21)18(2)8-12-17-6-7-22-12/h3-7,14H,8H2,1-2H3,(H,20,21)
• InChIKey: WXEUVLASJQRXOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetyl-2-fluorophenyl)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetic acid
• IUPAC Traditional name: (3-acetyl-2-fluorophenyl)[methyl(1,3-thiazol-2-ylmethyl)amino]acetic acid
• Synonyms: (3-acetyl-2-fluorophenyl)[methyl(1,3-thiazol-2-ylmethyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6786497
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.09437254
• LogD (pH = 7.4): -1.4768851
• Log P: 1.1771692
• Molar Refractivity: 80.1978 cm^3
• Polarizability: 30.60647 Å^3
• Polar Surface Area: 70.5 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: 2.63
• LOG S: -5.87
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 6