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

• ChemBase ID: 536174
• Molecular Formular: C23H24N4O4
• Molecular Mass: 420.46106
• Monoisotopic Mass: 420.17975527
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1cc2oc(nc2cc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)Cc1oc2c(n1)ccc(c2)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C23H24N4O4/c1-13-17(14(2)27-26-13)12-24-23(28)16-6-7-18-20(11-16)31-22(25-18)10-15-5-8-19(29-3)21(9-15)30-4/h5-9,11H,10,12H2,1-4H3,(H,24,28)(H,26,27)
• InChIKey: NMRFASHDFKXDQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.256377
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3930027
• LogD (pH = 7.4): 2.3957965
• Log P: 2.3958323
• Molar Refractivity: 116.8284 cm^3
• Polarizability: 44.8187 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: 2.92
• LOG S: -5.62
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 5