N-{4-[2-(1,2-benzoxazol-3-yl)acetamido]-2-chlorophenyl}propanamide

• ChemBase ID: 479146
• Molecular Formular: C18H16ClN3O3
• Molecular Mass: 357.79094
• Monoisotopic Mass: 357.08801907
• SMILES: n1c(CC(=O)Nc2cc(c(NC(=O)CC)cc2)Cl)c2c(o1)cccc2
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)Cc1noc2c1cccc2
• InChI: InChI=1S/C18H16ClN3O3/c1-2-17(23)21-14-8-7-11(9-13(14)19)20-18(24)10-15-12-5-3-4-6-16(12)25-22-15/h3-9H,2,10H2,1H3,(H,20,24)(H,21,23)
• InChIKey: NKWOBJSPSRDVCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(1,2-benzoxazol-3-yl)acetamido]-2-chlorophenyl}propanamide
• IUPAC Traditional name: N-{4-[2-(1,2-benzoxazol-3-yl)acetamido]-2-chlorophenyl}propanamide
• Synonyms: N-{4-[(1,2-benzisoxazol-3-ylacetyl)amino]-2-chlorophenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.781451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3568604
• LogD (pH = 7.4): 3.3568587
• Log P: 3.3568604
• Molar Refractivity: 97.3353 cm^3
• Polarizability: 36.916584 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -3.35
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 5