N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 820935
• Molecular Formular: C24H25N5O3
• Molecular Mass: 431.487
• Monoisotopic Mass: 431.19573969
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCCC2)C)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C24H25N5O3/c1-29(14-21-18-9-3-2-4-10-19(18)26-27-21)24(30)20-13-17(32-28-20)15-31-22-11-5-7-16-8-6-12-25-23(16)22/h5-8,11-13H,2-4,9-10,14-15H2,1H3,(H,26,27)
• InChIKey: INFNPXPDHLHYCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4360933
• LogD (pH = 7.4): 3.437124
• Log P: 3.4371371
• Molar Refractivity: 120.7669 cm^3
• Polarizability: 46.284946 Å^3
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.01
• LOG S: -5.94
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 6