N-(1H-1,3-benzodiazol-2-yl)-2-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}acetamide

• ChemBase ID: 777414
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN(C(c1nocc1)C)C
• Canonical SMILES: O=C(CN(C(c1nocc1)C)C)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H17N5O2/c1-10(11-7-8-22-19-11)20(2)9-14(21)18-15-16-12-5-3-4-6-13(12)17-15/h3-8,10H,9H2,1-2H3,(H2,16,17,18,21)
• InChIKey: DCFFBXKWHSKMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-[(1-isoxazol-3-ylethyl)(methyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.552861
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.511014
• LogD (pH = 7.4): 1.8039029
• Log P: 1.8122175
• Molar Refractivity: 82.7601 cm^3
• Polarizability: 32.153805 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.57
• LOG S: -2.72
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5