5-benzamido-1-cyclopentyl-N-ethyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 314284
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1
• InChI: InChI=1S/C22H24N4O2/c1-2-23-22(28)18-12-16(25-21(27)15-8-4-3-5-9-15)13-19-20(18)26(14-24-19)17-10-6-7-11-17/h3-5,8-9,12-14,17H,2,6-7,10-11H2,1H3,(H,23,28)(H,25,27)
• InChIKey: QZKCUXDOOYLSHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.615752
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2943182
• LogD (pH = 7.4): 3.3599644
• Log P: 3.360891
• Molar Refractivity: 110.5356 cm^3
• Polarizability: 42.17356 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.99
• LOG S: -6.04
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4