methyl 3-({2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl}formamido)propanoate

• ChemBase ID: 669603
• Molecular Formular: C19H17ClN2O4
• Molecular Mass: 372.80228
• Monoisotopic Mass: 372.08768471
• SMILES: n1c(oc2c1cc(C(=O)NCCC(=O)OC)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)CCNC(=O)c1ccc2c(c1)nc(o2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H17ClN2O4/c1-25-18(23)8-9-21-19(24)13-4-7-16-15(11-13)22-17(26-16)10-12-2-5-14(20)6-3-12/h2-7,11H,8-10H2,1H3,(H,21,24)
• InChIKey: FHKTWUJGGKWBCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl}formamido)propanoate
• IUPAC Traditional name: methyl 3-({2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl}formamido)propanoate
• Synonyms: methyl N-{[2-(4-chlorobenzyl)-1,3-benzoxazol-5-yl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.8165202
• LogD (pH = 7.4): 2.8165212
• Log P: 2.8165212
• Molar Refractivity: 96.2187 cm^3
• Polarizability: 38.030357 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.494202
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.58
• LOG S: -5.77
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1