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

• ChemBase ID: 637035
• Molecular Formular: C19H18ClN3O3
• Molecular Mass: 371.81752
• Monoisotopic Mass: 371.10366913
• SMILES: n1c(oc2c1cc(C(=O)NCCNC(=O)C)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: CC(=O)NCCNC(=O)c1ccc2c(c1)nc(o2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H18ClN3O3/c1-12(24)21-8-9-22-19(25)14-4-7-17-16(11-14)23-18(26-17)10-13-2-5-15(20)6-3-13/h2-7,11H,8-10H2,1H3,(H,21,24)(H,22,25)
• InChIKey: DOVMVEXUAZAIBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl}formamido)ethyl]acetamide
• IUPAC Traditional name: N-[2-({2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl}formamido)ethyl]acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-2-(4-chlorobenzyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.65
• LOG S: -4.71
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.9774928
• LogD (pH = 7.4): 1.9774938
• Log P: 1.9774938
• Molar Refractivity: 98.0592 cm^3
• Polarizability: 38.46371 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.359706
• H Acceptors: 3