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

• ChemBase ID: 861816
• Molecular Formular: C23H23ClN4O2
• Molecular Mass: 422.90732
• Monoisotopic Mass: 422.15095368
• SMILES: c1(C(N(C(=O)c2cc3nc(oc3cc2)Cc2ccc(Cl)cc2)C)C)c([nH]nc1C)C
• Canonical SMILES: Clc1ccc(cc1)Cc1nc2c(o1)ccc(c2)C(=O)N(C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C23H23ClN4O2/c1-13-22(14(2)27-26-13)15(3)28(4)23(29)17-7-10-20-19(12-17)25-21(30-20)11-16-5-8-18(24)9-6-16/h5-10,12,15H,11H2,1-4H3,(H,26,27)
• InChIKey: JLEYZHBPVZVBNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.012172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9527602
• LogD (pH = 7.4): 3.9554365
• Log P: 3.9554708
• Molar Refractivity: 118.0223 cm^3
• Polarizability: 45.321445 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.76
• LOG S: -6.89
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5