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

• ChemBase ID: 668283
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: n1n(c(cc1CNC(=O)c1cc2nc(oc2cc1)CCc1ccccc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C22H22N4O2/c1-15-12-18(25-26(15)2)14-23-22(27)17-9-10-20-19(13-17)24-21(28-20)11-8-16-6-4-3-5-7-16/h3-7,9-10,12-13H,8,11,14H2,1-2H3,(H,23,27)
• InChIKey: BTZYAOJWSRIOCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.229398
• LogD (pH = 7.4): 3.2295198
• Log P: 3.2295213
• Molar Refractivity: 118.6053 cm^3
• Polarizability: 41.547062 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: 3.26
• LOG S: -6.53
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6