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

• ChemBase ID: 839083
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: n1c(oc2c1ccc(C(=O)NCC1OCCC1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C22H24N2O5/c1-26-18-8-5-14(10-20(18)27-2)11-21-24-17-7-6-15(12-19(17)29-21)22(25)23-13-16-4-3-9-28-16/h5-8,10,12,16H,3-4,9,11,13H2,1-2H3,(H,23,25)
• InChIKey: WRQRSIPBYBMXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.425121
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4548302
• LogD (pH = 7.4): 2.4548328
• Log P: 2.4548328
• Molar Refractivity: 107.0419 cm^3
• Polarizability: 42.22686 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: 3.06
• LOG S: -4.8
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 5