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

• ChemBase ID: 863608
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1cn(nc1)C)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)NCCc1cnn(c1)C
• InChI: InChI=1S/C22H22N4O3/c1-26-14-16(13-24-26)9-10-23-22(27)17-5-8-19-20(12-17)29-21(25-19)11-15-3-6-18(28-2)7-4-15/h3-8,12-14H,9-11H2,1-2H3,(H,23,27)
• InChIKey: MTTKSLTYMXCOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(4-methoxybenzyl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.6348047
• LogD (pH = 7.4): 2.6349082
• Log P: 2.6349094
• Molar Refractivity: 120.595 cm^3
• Polarizability: 42.373577 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.456318
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.66
• LOG S: -5.82
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6