2-[(3,4-dimethoxyphenyl)methyl]-N-(oxan-4-yl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 446637
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: n1c(oc2c1ccc(C(=O)NC1CCOCC1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NC1CCOCC1
• InChI: InChI=1S/C22H24N2O5/c1-26-18-6-3-14(11-20(18)27-2)12-21-24-17-5-4-15(13-19(17)29-21)22(25)23-16-7-9-28-10-8-16/h3-6,11,13,16H,7-10,12H2,1-2H3,(H,23,25)
• InChIKey: NFHZMHKCGLZWJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethoxyphenyl)methyl]-N-(oxan-4-yl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3,4-dimethoxyphenyl)methyl]-N-(oxan-4-yl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3,4-dimethoxybenzyl)-N-(tetrahydro-2H-pyran-4-yl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.552336
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9974272
• LogD (pH = 7.4): 1.9974298
• Log P: 1.9974298
• Molar Refractivity: 107.2627 cm^3
• Polarizability: 42.22685 Å^3
• Polar Surface Area: 82.82 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: 2.14
• LOG S: -3.92
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 6