N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 553058
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H22N4O4/c1-12-6-7-17(18(8-12)26-2)27-11-19-22-16(10-28-19)20(25)21-9-15-13-4-3-5-14(13)23-24-15/h6-8,10H,3-5,9,11H2,1-2H3,(H,21,25)(H,23,24)
• InChIKey: FCYMTDXJVXLJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(2-methoxy-4-methylphenoxy)methyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.041924
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2528179
• LogD (pH = 7.4): 2.2529204
• Log P: 2.2529304
• Molar Refractivity: 102.9682 cm^3
• Polarizability: 38.484676 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: 2.18
• LOG S: -4.96
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 6