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

• ChemBase ID: 744891
• Molecular Formular: C20H21FN4O3
• Molecular Mass: 384.4041432
• Monoisotopic Mass: 384.15976877
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H21FN4O3/c21-13-5-4-6-14(9-13)27-12-19-23-18(11-28-19)20(26)22-10-17-15-7-2-1-3-8-16(15)24-25-17/h4-6,9,11H,1-3,7-8,10,12H2,(H,22,26)(H,24,25)
• InChIKey: ZTCNIXOHOCRGEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.041961
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9289064
• LogD (pH = 7.4): 2.9290094
• Log P: 2.9290197
• Molar Refractivity: 100.8822 cm^3
• Polarizability: 37.57745 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.6
• LOG S: -4.22
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6