methyl 3-({2-[(3-chlorophenyl)methyl]-1,3-benzoxazol-6-yl}formamido)propanoate

• ChemBase ID: 370046
• Molecular Formular: C19H17ClN2O4
• Molecular Mass: 372.80228
• Monoisotopic Mass: 372.08768471
• SMILES: n1c(oc2c1ccc(C(=O)NCCC(=O)OC)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)CCNC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H17ClN2O4/c1-25-18(23)7-8-21-19(24)13-5-6-15-16(11-13)26-17(22-15)10-12-3-2-4-14(20)9-12/h2-6,9,11H,7-8,10H2,1H3,(H,21,24)
• InChIKey: YXCGIXYBSGGNMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({2-[(3-chlorophenyl)methyl]-1,3-benzoxazol-6-yl}formamido)propanoate
• IUPAC Traditional name: methyl 3-({2-[(3-chlorophenyl)methyl]-1,3-benzoxazol-6-yl}formamido)propanoate
• Synonyms: methyl N-{[2-(3-chlorobenzyl)-1,3-benzoxazol-6-yl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8165185
• LogD (pH = 7.4): 2.816521
• Log P: 2.8165212
• Molar Refractivity: 96.2187 cm^3
• Polarizability: 38.030994 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.58
• LOG S: -5.76
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 6