5-benzamido-1-cyclopentyl-N-[3-(propan-2-yloxy)propyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 542391
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)C
• InChI: InChI=1S/C26H32N4O3/c1-18(2)33-14-8-13-27-26(32)22-15-20(29-25(31)19-9-4-3-5-10-19)16-23-24(22)30(17-28-23)21-11-6-7-12-21/h3-5,9-10,15-18,21H,6-8,11-14H2,1-2H3,(H,27,32)(H,29,31)
• InChIKey: KKCPZGGKQURRSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzamido-1-cyclopentyl-N-[3-(propan-2-yloxy)propyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-benzamido-3-cyclopentyl-N-(3-isopropoxypropyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(benzoylamino)-1-cyclopentyl-N-(3-isopropoxypropyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.615604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7239144
• LogD (pH = 7.4): 3.7895243
• Log P: 3.7904503
• Molar Refractivity: 130.8633 cm^3
• Polarizability: 50.23047 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: 4.67
• LOG S: -7.25
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8