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

• ChemBase ID: 684469
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H22N4O4/c1-12-6-7-18(19(8-12)26-2)27-11-13-9-16(24-28-13)20(25)21-10-17-14-4-3-5-15(14)22-23-17/h6-9H,3-5,10-11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: VYRAKLPFYLRBQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.009197
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5223067
• LogD (pH = 7.4): 2.5224082
• Log P: 2.5224192
• Molar Refractivity: 104.2513 cm^3
• Polarizability: 38.488857 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: 1.88
• LOG S: -3.59
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 7