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

• ChemBase ID: 426440
• Molecular Formular: C21H20N2O6
• Molecular Mass: 396.3933
• Monoisotopic Mass: 396.13213637
• SMILES: n1c(oc2c1ccc(C(=O)NC1C(=O)OCC1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NC1CCOC1=O
• InChI: InChI=1S/C21H20N2O6/c1-26-16-6-3-12(9-18(16)27-2)10-19-22-14-5-4-13(11-17(14)29-19)20(24)23-15-7-8-28-21(15)25/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,23,24)
• InChIKey: MGRHTDQGIVQILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.480008
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7605097
• LogD (pH = 7.4): 1.7605121
• Log P: 1.7605122
• Molar Refractivity: 102.2826 cm^3
• Polarizability: 40.487415 Å^3
• Polar Surface Area: 99.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.64
• LOG S: -3.69
• Polar Surface Area: 99.89 Å^2
• Rotatable Bonds: 4