2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase ID: 842705
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)NCc1nocc1
• Canonical SMILES: O=C(NCc1nocc1)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C15H16N4O3/c1-10-2-3-12-13(6-10)18-14(17-12)8-21-9-15(20)16-7-11-4-5-22-19-11/h2-6H,7-9H2,1H3,(H,16,20)(H,17,18)
• InChIKey: VYVPEZSVIARVDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]-N-(1,2-oxazol-3-ylmethyl)acetamide
• Synonyms: N-(isoxazol-3-ylmethyl)-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.369891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6762192
• LogD (pH = 7.4): 0.7854302
• Log P: 0.78707576
• Molar Refractivity: 79.2397 cm^3
• Polarizability: 31.256725 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.79
• LOG S: -2.06
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6