2-[(3,4-dimethoxyphenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 449916
• Molecular Formular: C23H22N4O4
• Molecular Mass: 418.44518
• Monoisotopic Mass: 418.1641052
• SMILES: n1c(oc2c1ccc(C(=O)NCc1ncc(nc1)C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C23H22N4O4/c1-14-11-25-17(12-24-14)13-26-23(28)16-5-6-18-20(10-16)31-22(27-18)9-15-4-7-19(29-2)21(8-15)30-3/h4-8,10-12H,9,13H2,1-3H3,(H,26,28)
• InChIKey: QBAZDQNPDBGIET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethoxyphenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3,4-dimethoxyphenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3,4-dimethoxybenzyl)-N-[(5-methyl-2-pyrazinyl)methyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.25195
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5381964
• LogD (pH = 7.4): 1.5382138
• Log P: 1.5382141
• Molar Refractivity: 113.1553 cm^3
• Polarizability: 44.459038 Å^3
• Polar Surface Area: 99.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.43
• LOG S: -5.31
• Polar Surface Area: 99.37 Å^2
• Rotatable Bonds: 5