5-benzamido-1-cyclopentyl-N-(3-ethoxypropyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 329818
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1
• InChI: InChI=1S/C25H30N4O3/c1-2-32-14-8-13-26-25(31)21-15-19(28-24(30)18-9-4-3-5-10-18)16-22-23(21)29(17-27-22)20-11-6-7-12-20/h3-5,9-10,15-17,20H,2,6-8,11-14H2,1H3,(H,26,31)(H,28,30)
• InChIKey: MOFNDHMCFSTWBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.615604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3073394
• LogD (pH = 7.4): 3.3729494
• Log P: 3.3738754
• Molar Refractivity: 126.4445 cm^3
• Polarizability: 48.38781 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: 4.36
• LOG S: -6.86
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7