methyl 2-(4-{[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]carbamoyl}-2-oxopiperazin-1-yl)acetate

• ChemBase ID: 395878
• Molecular Formular: C14H16N6O5
• Molecular Mass: 348.31404
• Monoisotopic Mass: 348.11821764
• SMILES: n1c(n[nH]c1NC(=O)N1CC(=O)N(CC(=O)OC)CC1)c1occc1
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)C(=O)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C14H16N6O5/c1-24-11(22)8-19-4-5-20(7-10(19)21)14(23)16-13-15-12(17-18-13)9-3-2-6-25-9/h2-3,6H,4-5,7-8H2,1H3,(H2,15,16,17,18,23)
• InChIKey: JCQQTBGBEYNSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-{[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]carbamoyl}-2-oxopiperazin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(4-{[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]carbamoyl}-2-oxopiperazin-1-yl)acetate
• Synonyms: methyl [4-({[3-(2-furyl)-1H-1,2,4-triazol-5-yl]amino}carbonyl)-2-oxopiperazin-1-yl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8492827
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.11136694
• LogD (pH = 7.4): -0.7098913
• Log P: -0.092904374
• Molar Refractivity: 96.1128 cm^3
• Polarizability: 31.956522 Å^3
• Polar Surface Area: 133.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.82
• LOG S: -3.29
• Polar Surface Area: 133.66 Å^2
• Rotatable Bonds: 5