5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(2-methoxyethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 508832
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1noc(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C15H16N4O3/c1-21-7-6-16-15(20)13-8-11(22-18-13)9-19-10-17-12-4-2-3-5-14(12)19/h2-5,8,10H,6-7,9H2,1H3,(H,16,20)
• InChIKey: CHLHQBZXLQOWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(2-methoxyethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-(2-methoxyethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-(2-methoxyethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.30322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62282836
• LogD (pH = 7.4): 0.8997568
• Log P: 0.90539086
• Molar Refractivity: 80.4439 cm^3
• Polarizability: 31.05727 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.25
• LOG S: -2.49
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 6