2-{3-cyclopentyl-5-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 322984
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: c1(nc(nn1CC(=O)O)C1CCCC1)Cn1c(=O)oc2c1cccc2
• Canonical SMILES: OC(=O)Cn1nc(nc1Cn1c(=O)oc2c1cccc2)C1CCCC1
• InChI: InChI=1S/C17H18N4O4/c22-15(23)10-21-14(18-16(19-21)11-5-1-2-6-11)9-20-12-7-3-4-8-13(12)25-17(20)24/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,22,23)
• InChIKey: GXABNMXHHXJDDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-cyclopentyl-5-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {3-cyclopentyl-5-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-triazol-1-yl}acetic acid
• Synonyms: {3-cyclopentyl-5-[(2-oxo-1,3-benzoxazol-3(2H)-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.384276
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.10311413
• LogD (pH = 7.4): -1.2105373
• Log P: 2.0174527
• Molar Refractivity: 98.7074 cm^3
• Polarizability: 33.359776 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.06
• LOG S: -3.06
• Polar Surface Area: 103.15 Å^2
• Rotatable Bonds: 5