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

• ChemBase ID: 331986
• Molecular Formular: C22H23N3O6
• Molecular Mass: 425.43452
• Monoisotopic Mass: 425.15868547
• SMILES: n1c(oc2c1ccc(C(=O)NCCN1C(=O)OCC1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C22H23N3O6/c1-28-17-6-3-14(11-19(17)29-2)12-20-24-16-5-4-15(13-18(16)31-20)21(26)23-7-8-25-9-10-30-22(25)27/h3-6,11,13H,7-10,12H2,1-2H3,(H,23,26)
• InChIKey: OAUUHUMYOJAZNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3,4-dimethoxybenzyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7295462
• LogD (pH = 7.4): 1.7295488
• Log P: 1.7295488
• Molar Refractivity: 110.7321 cm^3
• Polarizability: 43.472202 Å^3
• Polar Surface Area: 103.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.54
• LOG S: -4.3
• Polar Surface Area: 103.13 Å^2
• Rotatable Bonds: 6