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

• ChemBase ID: 514344
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: n1c(oc2c1ccc(C(=O)NCC1CCOCC1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C23H26N2O5/c1-27-19-6-3-16(11-21(19)28-2)12-22-25-18-5-4-17(13-20(18)30-22)23(26)24-14-15-7-9-29-10-8-15/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H,24,26)
• InChIKey: JBQPEILXLAJHGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457018
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.458028
• LogD (pH = 7.4): 2.4580305
• Log P: 2.4580307
• Molar Refractivity: 112.0807 cm^3
• Polarizability: 44.06598 Å^3
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.67
• LOG S: -4.79
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 5