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

• ChemBase ID: 370681
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1cn(nc1)C)C)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C22H22N4O3/c1-25(13-16-12-23-26(2)14-16)22(27)17-6-9-19-20(11-17)29-21(24-19)10-15-4-7-18(28-3)8-5-15/h4-9,11-12,14H,10,13H2,1-3H3
• InChIKey: IOKSMGYZZQYGAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5698414
• LogD (pH = 7.4): 2.5699232
• Log P: 2.5699244
• Molar Refractivity: 120.7367 cm^3
• Polarizability: 42.37163 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.47
• LOG S: -4.45
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 5