2-[(2-{[(3-propyl-1,2-oxazol-5-yl)methyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 750985
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1(C(=O)NCc2onc(c2)CCC)c(NCC(=O)O)cccc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccccc1NCC(=O)O
• InChI: InChI=1S/C16H19N3O4/c1-2-5-11-8-12(23-19-11)9-18-16(22)13-6-3-4-7-14(13)17-10-15(20)21/h3-4,6-8,17H,2,5,9-10H2,1H3,(H,18,22)(H,20,21)
• InChIKey: IDEQGZYWQUYZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[(3-propyl-1,2-oxazol-5-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(2-{[(3-propyl-1,2-oxazol-5-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[2-({[(3-propylisoxazol-5-yl)methyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 3
• Log P: 1.84
• LOG S: -3.09

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 4.0124736
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.43528163
• LogD (pH = 7.4): -1.2176014
• Log P: 1.933818
• Molar Refractivity: 86.063 cm^3
• Polarizability: 31.433332 Å^3
• Polar Surface Area: 104.46 Å^2