N-(butan-2-yl)-5-cyclohexaneamido-1-(2-methoxyethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 405297
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NC(CC)C
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NC(CC)C
• InChI: InChI=1S/C22H32N4O3/c1-4-15(2)24-22(28)18-12-17(25-21(27)16-8-6-5-7-9-16)13-19-20(18)26(14-23-19)10-11-29-3/h12-16H,4-11H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: CNBXAHUCEAMQQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.279886
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0877664
• LogD (pH = 7.4): 3.1566637
• Log P: 3.1576388
• Molar Refractivity: 114.6404 cm^3
• Polarizability: 44.341873 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: 3.68
• LOG S: -5.45
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6