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

• ChemBase ID: 424016
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: n1c(oc2c1ccc(C(=O)NCc1nc(c[nH]1)C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C22H22N4O4/c1-13-11-23-20(25-13)12-24-22(27)15-5-6-16-18(10-15)30-21(26-16)9-14-4-7-17(28-2)19(8-14)29-3/h4-8,10-11H,9,12H2,1-3H3,(H,23,25)(H,24,27)
• InChIKey: BFESKQBNWGKTLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.850991
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2145431
• LogD (pH = 7.4): 1.8273315
• Log P: 1.8467835
• Molar Refractivity: 110.2731 cm^3
• Polarizability: 43.069336 Å^3
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.48
• LOG S: -5.19
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 5