2-[(4-chlorophenyl)methyl]-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 573745
• Molecular Formular: C20H17ClN4O2
• Molecular Mass: 380.82758
• Monoisotopic Mass: 380.10400348
• SMILES: n1c(oc2c1cc(C(=O)NCCn1nccc1)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1oc2c(n1)cc(cc2)C(=O)NCCn1cccn1
• InChI: InChI=1S/C20H17ClN4O2/c21-16-5-2-14(3-6-16)12-19-24-17-13-15(4-7-18(17)27-19)20(26)22-9-11-25-10-1-8-23-25/h1-8,10,13H,9,11-12H2,(H,22,26)
• InChIKey: MBWVQTAXHLSBSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]-N-[2-(pyrazol-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-(4-chlorobenzyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.478785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1850784
• LogD (pH = 7.4): 3.1852102
• Log P: 3.185212
• Molar Refractivity: 113.658 cm^3
• Polarizability: 39.963276 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.84
• LOG S: -6.11
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6