5-benzamido-1-cyclopentyl-N-(3-hydroxy-2,2-dimethylpropyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 367886
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)(C)C
• InChI: InChI=1S/C25H30N4O3/c1-25(2,15-30)14-26-24(32)20-12-18(28-23(31)17-8-4-3-5-9-17)13-21-22(20)29(16-27-21)19-10-6-7-11-19/h3-5,8-9,12-13,16,19,30H,6-7,10-11,14-15H2,1-2H3,(H,26,32)(H,28,31)
• InChIKey: SWWOGOKLPRIKOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzamido-1-cyclopentyl-N-(3-hydroxy-2,2-dimethylpropyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-benzamido-3-cyclopentyl-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(benzoylamino)-1-cyclopentyl-N-(3-hydroxy-2,2-dimethylpropyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.613919
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2791364
• LogD (pH = 7.4): 3.3446908
• Log P: 3.3456159
• Molar Refractivity: 125.704 cm^3
• Polarizability: 48.314762 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 4.02
• LOG S: -6.02
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 7