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

• ChemBase ID: 669033
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c1(c(nn(c1)C)C)CNC(=O)c1cc2oc(nc2cc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)NCc1cn(nc1C)C
• InChI: InChI=1S/C22H22N4O3/c1-14-17(13-26(2)25-14)12-23-22(27)16-6-9-19-20(11-16)29-21(24-19)10-15-4-7-18(28-3)8-5-15/h4-9,11,13H,10,12H2,1-3H3,(H,23,27)
• InChIKey: QRMCTILMFJINJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(4-methoxybenzyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.316305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4769077
• LogD (pH = 7.4): 2.4776094
• Log P: 2.4776185
• Molar Refractivity: 120.4315 cm^3
• Polarizability: 42.29169 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.98
• LOG S: -5.8
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 5