5-cyclohexaneamido-N-[1-(4-fluorophenyl)ethyl]-1-(2-methoxyethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 567836
• Molecular Formular: C26H31FN4O3
• Molecular Mass: 466.5477432
• Monoisotopic Mass: 466.23801909
• SMILES: c1(C(=O)NC(c2ccc(cc2)F)C)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NC(c1ccc(cc1)F)C
• InChI: InChI=1S/C26H31FN4O3/c1-17(18-8-10-20(27)11-9-18)29-26(33)22-14-21(30-25(32)19-6-4-3-5-7-19)15-23-24(22)31(16-28-23)12-13-34-2/h8-11,14-17,19H,3-7,12-13H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: YSRFDKKYRDULLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclohexaneamido-N-[1-(4-fluorophenyl)ethyl]-1-(2-methoxyethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-cyclohexaneamido-N-[1-(4-fluorophenyl)ethyl]-3-(2-methoxyethyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-[(cyclohexylcarbonyl)amino]-N-[1-(4-fluorophenyl)ethyl]-1-(2-methoxyethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.278957
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.076153
• LogD (pH = 7.4): 4.1445165
• Log P: 4.1454835
• Molar Refractivity: 130.1968 cm^3
• Polarizability: 49.908062 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.74
• LOG S: -6.96
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7