methyl 4-{[5-(1H-1,3-benzodiazol-1-ylmethyl)-1,2-oxazol-3-yl]formamido}butanoate

• ChemBase ID: 836923
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1noc(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C17H18N4O4/c1-24-16(22)7-4-8-18-17(23)14-9-12(25-20-14)10-21-11-19-13-5-2-3-6-15(13)21/h2-3,5-6,9,11H,4,7-8,10H2,1H3,(H,18,23)
• InChIKey: OOQJEODAEAFFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[5-(1H-1,3-benzodiazol-1-ylmethyl)-1,2-oxazol-3-yl]formamido}butanoate
• IUPAC Traditional name: methyl 4-{[5-(1,3-benzodiazol-1-ylmethyl)-1,2-oxazol-3-yl]formamido}butanoate
• Synonyms: methyl 4-({[5-(1H-benzimidazol-1-ylmethyl)-3-isoxazolyl]carbonyl}amino)butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.332062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8193552
• LogD (pH = 7.4): 1.0962839
• Log P: 1.1019177
• Molar Refractivity: 89.7085 cm^3
• Polarizability: 34.832455 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.52
• LOG S: -4.45
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 7