N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 656432
• Molecular Formular: C18H16N4O4
• Molecular Mass: 352.34404
• Monoisotopic Mass: 352.11715501
• SMILES: c1(cc(no1)CNC(=O)c1cc2ncn(c2cc1)CCO)c1occc1
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C18H16N4O4/c23-6-5-22-11-20-14-8-12(3-4-15(14)22)18(24)19-10-13-9-17(26-21-13)16-2-1-7-25-16/h1-4,7-9,11,23H,5-6,10H2,(H,19,24)
• InChIKey: DPGCCJVVBCOUGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• Synonyms: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.309029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5990013
• LogD (pH = 7.4): 0.6644372
• Log P: 0.66535795
• Molar Refractivity: 93.0696 cm^3
• Polarizability: 36.95605 Å^3
• Polar Surface Area: 106.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.83
• LOG S: -2.48
• Polar Surface Area: 106.32 Å^2
• Rotatable Bonds: 6