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

• ChemBase ID: 864197
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCC(C)C
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCC(C)C
• InChI: InChI=1S/C22H32N4O3/c1-15(2)13-23-22(28)18-11-17(25-21(27)16-7-5-4-6-8-16)12-19-20(18)26(14-24-19)9-10-29-3/h11-12,14-16H,4-10,13H2,1-3H3,(H,23,28)(H,25,27)
• InChIKey: LESHYQXRVPUTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.27555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0357885
• LogD (pH = 7.4): 3.1050556
• Log P: 3.1060367
• Molar Refractivity: 114.6932 cm^3
• Polarizability: 44.341892 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: 3.77
• LOG S: -5.58
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6