N-cyclobutyl-2-[3-(furan-2-yl)-1-(2-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide

• ChemBase ID: 583345
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: n1(c(=O)n(nc1c1occc1)c1c(OC)cccc1)CC(=O)NC1CCC1
• Canonical SMILES: COc1ccccc1n1nc(n(c1=O)CC(=O)NC1CCC1)c1ccco1
• InChI: InChI=1S/C19H20N4O4/c1-26-15-9-3-2-8-14(15)23-19(25)22(12-17(24)20-13-6-4-7-13)18(21-23)16-10-5-11-27-16/h2-3,5,8-11,13H,4,6-7,12H2,1H3,(H,20,24)
• InChIKey: KGKUZLFAXQIPLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-2-[3-(furan-2-yl)-1-(2-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide
• IUPAC Traditional name: N-cyclobutyl-2-[3-(furan-2-yl)-1-(2-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]acetamide
• Synonyms: N-cyclobutyl-2-[3-(2-furyl)-1-(2-methoxyphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.465692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1070518
• LogD (pH = 7.4): 2.1070518
• Log P: 2.1070518
• Molar Refractivity: 96.8769 cm^3
• Polarizability: 36.895462 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.61
• LOG S: -2.67
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 6