N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}oxane-2-carboxamide

• ChemBase ID: 356121
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNC(=O)C2OCCCC2)CC1
• Canonical SMILES: O=C(C1CCCCO1)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H27N3O2/c24-20(18-7-3-4-12-25-18)21-13-14-8-10-15(11-9-14)19-22-16-5-1-2-6-17(16)23-19/h1-2,5-6,14-15,18H,3-4,7-13H2,(H,21,24)(H,22,23)
• InChIKey: IAECWYBMRIVUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}oxane-2-carboxamide
• IUPAC Traditional name: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}oxane-2-carboxamide
• Synonyms: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.403556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.434329
• LogD (pH = 7.4): 3.0071125
• Log P: 3.024531
• Molar Refractivity: 96.4537 cm^3
• Polarizability: 38.95044 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.03
• LOG S: -3.42
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4