2-cyclohexyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 837432
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1n[nH]c3c1CCCC3)C)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C23H28N4O2/c1-27(14-20-17-9-5-6-10-18(17)25-26-20)23(28)16-11-12-19-21(13-16)29-22(24-19)15-7-3-2-4-8-15/h11-13,15H,2-10,14H2,1H3,(H,25,26)
• InChIKey: YQSKMUGDBMNLST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclohexyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclohexyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1807866
• LogD (pH = 7.4): 4.1809
• Log P: 4.1809015
• Molar Refractivity: 112.5293 cm^3
• Polarizability: 43.462276 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: 3.97
• LOG S: -6.31
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4