5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-N-methylfuran-2-carboxamide

• ChemBase ID: 857985
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: n1(c2oc(C(=O)NC)cc2)c2c(nc1)cc(c(c2)C)C
• Canonical SMILES: CNC(=O)c1ccc(o1)n1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C15H15N3O2/c1-9-6-11-12(7-10(9)2)18(8-17-11)14-5-4-13(20-14)15(19)16-3/h4-8H,1-3H3,(H,16,19)
• InChIKey: OSUAJFJRJQKZKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-N-methylfuran-2-carboxamide
• IUPAC Traditional name: 5-(5,6-dimethyl-1,3-benzodiazol-1-yl)-N-methylfuran-2-carboxamide
• Synonyms: 5-(5,6-dimethyl-1H-benzimidazol-1-yl)-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.917053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.03823
• LogD (pH = 7.4): 2.383744
• Log P: 2.3918352
• Molar Refractivity: 85.6638 cm^3
• Polarizability: 29.319628 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -3.33
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 2