5-benzamido-1-cyclopentyl-N-[(3S)-2-oxoazepan-3-yl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 461212
• Molecular Formular: C26H29N5O3
• Molecular Mass: 459.54016
• Monoisotopic Mass: 459.22703981
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C(c1ccccc1)Nc1cc2ncn(c2c(c1)C(=O)N[C@H]1CCCCNC1=O)C1CCCC1
• InChI: InChI=1S/C26H29N5O3/c32-24(17-8-2-1-3-9-17)29-18-14-20(25(33)30-21-12-6-7-13-27-26(21)34)23-22(15-18)28-16-31(23)19-10-4-5-11-19/h1-3,8-9,14-16,19,21H,4-7,10-13H2,(H,27,34)(H,29,32)(H,30,33)/t21-/m0/s1
• InChIKey: AYQHWODCZLJESE-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzamido-1-cyclopentyl-N-[(3S)-2-oxoazepan-3-yl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-benzamido-3-cyclopentyl-N-[(3S)-2-oxoazepan-3-yl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(benzoylamino)-1-cyclopentyl-N-[(3S)-2-oxo-3-azepanyl]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.580503
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8959706
• LogD (pH = 7.4): 2.9602172
• Log P: 2.9611223
• Molar Refractivity: 130.4778 cm^3
• Polarizability: 50.01721 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.68
• LOG S: -5.25
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5