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

• ChemBase ID: 323895
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1n[nH]c3c1CCCCC3)C)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C24H30N4O2/c1-28(15-21-18-10-6-3-7-11-19(18)26-27-21)24(29)17-12-13-20-22(14-17)30-23(25-20)16-8-4-2-5-9-16/h12-14,16H,2-11,15H2,1H3,(H,26,27)
• InChIKey: ZJHFOUKKVGTLCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6253552
• LogD (pH = 7.4): 4.6254687
• Log P: 4.62547
• Molar Refractivity: 117.1303 cm^3
• Polarizability: 45.304283 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.53
• LOG S: -6.52
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4