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

• ChemBase ID: 783552
• Molecular Formular: C22H21N3O5
• Molecular Mass: 407.41924
• Monoisotopic Mass: 407.14812079
• SMILES: n1c(oc2c1ccc(C(=O)NCc1onc(c1)C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCc1onc(c1)C
• InChI: InChI=1S/C22H21N3O5/c1-13-8-16(30-25-13)12-23-22(26)15-5-6-17-19(11-15)29-21(24-17)10-14-4-7-18(27-2)20(9-14)28-3/h4-9,11H,10,12H2,1-3H3,(H,23,26)
• InChIKey: MISRQWGVOKKNJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.112526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1766267
• LogD (pH = 7.4): 2.1766334
• Log P: 2.1766336
• Molar Refractivity: 109.3108 cm^3
• Polarizability: 42.24698 Å^3
• Polar Surface Area: 99.62 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: 2.63
• LOG S: -5.27
• Polar Surface Area: 99.62 Å^2
• Rotatable Bonds: 5