N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide

• ChemBase ID: 447092
• Molecular Formular: C13H13N5O3
• Molecular Mass: 287.27402
• Monoisotopic Mass: 287.1018393
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H13N5O3/c1-20-7-11-17-10(18-21-11)6-14-13(19)12-15-8-4-2-3-5-9(8)16-12/h2-5H,6-7H2,1H3,(H,14,19)(H,15,16)
• InChIKey: ACPBCNMBUNLJNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide
• Synonyms: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-benzimidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.817072
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7020603
• LogD (pH = 7.4): 0.6884468
• Log P: 0.7024256
• Molar Refractivity: 74.0543 cm^3
• Polarizability: 28.456371 Å^3
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.55
• LOG S: -1.76
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 5