5-cyclohexaneamido-1-(2-methoxyethyl)-N-[3-(methylsulfanyl)propyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 486789
• Molecular Formular: C22H32N4O3S
• Molecular Mass: 432.57948
• Monoisotopic Mass: 432.2195119
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCCCSC
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCCCSC
• InChI: InChI=1S/C22H32N4O3S/c1-29-11-10-26-15-24-19-14-17(25-21(27)16-7-4-3-5-8-16)13-18(20(19)26)22(28)23-9-6-12-30-2/h13-16H,3-12H2,1-2H3,(H,23,28)(H,25,27)
• InChIKey: VOIVWRBPHXEBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.275706
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.799696
• LogD (pH = 7.4): 2.8689883
• Log P: 2.8699698
• Molar Refractivity: 122.7863 cm^3
• Polarizability: 47.403515 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.51
• LOG S: -6.23
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8