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

• ChemBase ID: 436324
• Molecular Formular: C27H34N4O3
• Molecular Mass: 462.58386
• Monoisotopic Mass: 462.26309097
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCC(c1ccccc1)C
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCC(c1ccccc1)C
• InChI: InChI=1S/C27H34N4O3/c1-19(20-9-5-3-6-10-20)17-28-27(33)23-15-22(30-26(32)21-11-7-4-8-12-21)16-24-25(23)31(18-29-24)13-14-34-2/h3,5-6,9-10,15-16,18-19,21H,4,7-8,11-14,17H2,1-2H3,(H,28,33)(H,30,32)
• InChIKey: XIAYGCZBPZWMKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.275312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1696296
• LogD (pH = 7.4): 4.23886
• Log P: 4.2398405
• Molar Refractivity: 134.7882 cm^3
• Polarizability: 52.09732 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.81
• LOG S: -6.91
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8