2-[(3-chlorophenyl)methyl]-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 635233
• Molecular Formular: C22H21ClN4O2
• Molecular Mass: 408.88074
• Monoisotopic Mass: 408.13530361
• SMILES: n1c(oc2c1ccc(C(=O)NC(CCn1nccc1)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl)CCn1cccn1
• InChI: InChI=1S/C22H21ClN4O2/c1-15(8-11-27-10-3-9-24-27)25-22(28)17-6-7-19-20(14-17)29-21(26-19)13-16-4-2-5-18(23)12-16/h2-7,9-10,12,14-15H,8,11,13H2,1H3,(H,25,28)
• InChIKey: SSQIYDPXOJTZCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-N-[4-(pyrazol-1-yl)butan-2-yl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-chlorobenzyl)-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.557684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.661608
• LogD (pH = 7.4): 3.6617448
• Log P: 3.6617467
• Molar Refractivity: 122.9422 cm^3
• Polarizability: 43.643612 Å^3
• Polar Surface Area: 72.95 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: 4.17
• LOG S: -6.7
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7