4-({[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}methyl)benzoic acid

• ChemBase ID: 539762
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1ccc(C(=O)O)cc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C16H18N2O4/c1-10(2)7-13-8-14(22-18-13)15(19)17-9-11-3-5-12(6-4-11)16(20)21/h3-6,8,10H,7,9H2,1-2H3,(H,17,19)(H,20,21)
• InChIKey: BSDNJXVSHJQOOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}methyl)benzoic acid
• IUPAC Traditional name: 4-({[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}methyl)benzoic acid
• Synonyms: 4-({[(3-isobutyl-5-isoxazolyl)carbonyl]amino}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0652485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83069
• LogD (pH = 7.4): -0.8428456
• Log P: 2.2776585
• Molar Refractivity: 81.5894 cm^3
• Polarizability: 30.25396 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.15
• LOG S: -3.24
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 6