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

• ChemBase ID: 614572
• Molecular Formular: C22H21ClN4O2
• Molecular Mass: 408.88074
• Monoisotopic Mass: 408.13530361
• SMILES: c1(C(NC(=O)c2cc3nc(oc3cc2)Cc2ccc(Cl)cc2)C)c([nH]nc1C)C
• Canonical SMILES: Clc1ccc(cc1)Cc1nc2c(o1)ccc(c2)C(=O)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C22H21ClN4O2/c1-12(21-13(2)26-27-14(21)3)24-22(28)16-6-9-19-18(11-16)25-20(29-19)10-15-4-7-17(23)8-5-15/h4-9,11-12H,10H2,1-3H3,(H,24,28)(H,26,27)
• InChIKey: AWILBPHOVZFOQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.364425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7290766
• LogD (pH = 7.4): 3.7317603
• Log P: 3.7317946
• Molar Refractivity: 113.1256 cm^3
• Polarizability: 43.481377 Å^3
• Polar Surface Area: 83.81 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: 4.06
• LOG S: -6.59
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5