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

• ChemBase ID: 481643
• Molecular Formular: C16H16N4O4
• Molecular Mass: 328.32264
• Monoisotopic Mass: 328.11715501
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C16H16N4O4/c1-23-15(21)6-7-17-16(22)12-9-24-14(19-12)8-20-10-18-11-4-2-3-5-13(11)20/h2-5,9-10H,6-8H2,1H3,(H,17,22)
• InChIKey: MGJYLANJKPWXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[2-(1H-1,3-benzodiazol-1-ylmethyl)-1,3-oxazol-4-yl]formamido}propanoate
• IUPAC Traditional name: methyl 3-{[2-(1,3-benzodiazol-1-ylmethyl)-1,3-oxazol-4-yl]formamido}propanoate
• Synonyms: methyl N-{[2-(1H-benzimidazol-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.389057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26615006
• LogD (pH = 7.4): 0.53828377
• Log P: 0.5437678
• Molar Refractivity: 83.6704 cm^3
• Polarizability: 32.995678 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.18
• LOG S: -3.63
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 6