2-[(2-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 320390
• Molecular Formular: C13H14N4O4
• Molecular Mass: 290.27466
• Monoisotopic Mass: 290.10150495
• SMILES: n1nc(oc1CNC(=O)c1c(NCC(=O)O)cccc1)C
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C13H14N4O4/c1-8-16-17-11(21-8)6-15-13(20)9-4-2-3-5-10(9)14-7-12(18)19/h2-5,14H,6-7H2,1H3,(H,15,20)(H,18,19)
• InChIKey: PWUVEZFISWVKTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(2-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[2-({[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0421906
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9195042
• LogD (pH = 7.4): -3.5833998
• Log P: -0.44953236
• Molar Refractivity: 75.6174 cm^3
• Polarizability: 26.966389 Å^3
• Polar Surface Area: 117.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.89
• LOG S: -1.87
• Polar Surface Area: 117.35 Å^2
• Rotatable Bonds: 6