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

• ChemBase ID: 332881
• Molecular Formular: C17H16N2O3
• Molecular Mass: 296.32054
• Monoisotopic Mass: 296.11609238
• SMILES: n1c(oc2c1ccc(C(=O)NC)c2)Cc1ccc(cc1)OC
• Canonical SMILES: CNC(=O)c1ccc2c(c1)oc(n2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H16N2O3/c1-18-17(20)12-5-8-14-15(10-12)22-16(19-14)9-11-3-6-13(21-2)7-4-11/h3-8,10H,9H2,1-2H3,(H,18,20)
• InChIKey: GYJRXLIJQKJHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1939125
• LogD (pH = 7.4): 2.193915
• Log P: 2.1939151
• Molar Refractivity: 82.324 cm^3
• Polarizability: 32.36916 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -3.86
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 3