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

• ChemBase ID: 787699
• Molecular Formular: C25H26N4O2
• Molecular Mass: 414.49954
• Monoisotopic Mass: 414.20557609
• SMILES: n1c(oc2c1cc(C(=O)NCc1n[nH]c3c1CCCCC3)cc2)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C25H26N4O2/c30-25(26-16-22-19-9-5-2-6-10-20(19)28-29-22)18-12-13-23-21(15-18)27-24(31-23)14-11-17-7-3-1-4-8-17/h1,3-4,7-8,12-13,15H,2,5-6,9-11,14,16H2,(H,26,30)(H,28,29)
• InChIKey: GISNCGXIWCGXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.267507
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.567086
• LogD (pH = 7.4): 4.567199
• Log P: 4.5672007
• Molar Refractivity: 120.3543 cm^3
• Polarizability: 46.34709 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.65
• LOG S: -7.06
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6