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

• ChemBase ID: 538556
• Molecular Formular: C23H24N4O4
• Molecular Mass: 420.46106
• Monoisotopic Mass: 420.17975527
• SMILES: n1c(oc2c1ccc(C(=O)NCCn1c(ncc1)C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCCn1ccnc1C
• InChI: InChI=1S/C23H24N4O4/c1-15-24-8-10-27(15)11-9-25-23(28)17-5-6-18-20(14-17)31-22(26-18)13-16-4-7-19(29-2)21(12-16)30-3/h4-8,10,12,14H,9,11,13H2,1-3H3,(H,25,28)
• InChIKey: STYULCIZNRRGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.438998
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0545348
• LogD (pH = 7.4): 1.8248631
• Log P: 2.0662355
• Molar Refractivity: 115.1684 cm^3
• Polarizability: 44.908367 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.65
• LOG S: -5.54
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6