2-[4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]acetic acid

• ChemBase ID: 553952
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: c1(onc(c1)C)CN(Cc1ccc(OCC(=O)O)cc1)C
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C15H18N2O4/c1-11-7-14(21-16-11)9-17(2)8-12-3-5-13(6-4-12)20-10-15(18)19/h3-7H,8-10H2,1-2H3,(H,18,19)
• InChIKey: QFLCGEJJKQFYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]acetic acid
• IUPAC Traditional name: 4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxyacetic acid
• Synonyms: [4-({methyl[(3-methylisoxazol-5-yl)methyl]amino}methyl)phenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.192267
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.348153
• LogD (pH = 7.4): -1.5676917
• Log P: -1.3490903
• Molar Refractivity: 77.6721 cm^3
• Polarizability: 29.617956 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.29
• LOG S: -4.49
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 7