2-(2-methoxyethyl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 433701
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: n1c(oc2c1ccc(C(=O)NCc1ccc(n3nccc3)cc1)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H20N4O3/c1-27-12-9-20-24-18-8-5-16(13-19(18)28-20)21(26)22-14-15-3-6-17(7-4-15)25-11-2-10-23-25/h2-8,10-11,13H,9,12,14H2,1H3,(H,22,26)
• InChIKey: CGCJZWVTJOQSEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-(2-methoxyethyl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-methoxyethyl)-N-[4-(1H-pyrazol-1-yl)benzyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.476423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3903692
• LogD (pH = 7.4): 2.3904285
• Log P: 2.3904293
• Molar Refractivity: 105.266 cm^3
• Polarizability: 41.304947 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.25
• LOG S: -5.46
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 6