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

• ChemBase ID: 530305
• Molecular Formular: C24H23FN4O2
• Molecular Mass: 418.4634232
• Monoisotopic Mass: 418.18050422
• SMILES: n1c(oc2c1ccc(C(=O)NCc1n[nH]c3c1CCCCC3)c2)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C24H23FN4O2/c25-18-8-5-4-6-15(18)13-23-27-20-11-10-16(12-22(20)31-23)24(30)26-14-21-17-7-2-1-3-9-19(17)28-29-21/h4-6,8,10-12H,1-3,7,9,13-14H2,(H,26,30)(H,28,29)
• InChIKey: KCZLSLUUWNURGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.227757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2652187
• LogD (pH = 7.4): 4.265332
• Log P: 4.2653337
• Molar Refractivity: 115.9697 cm^3
• Polarizability: 44.23426 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.64
• LOG S: -6.71
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5