N-(1-carbamoylcyclopentyl)-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 793677
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: n1c([nH]c2c1cc(C(=O)NC1(C(=O)N)CCCC1)cc2)C
• Canonical SMILES: NC(=O)C1(CCCC1)NC(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C15H18N4O2/c1-9-17-11-5-4-10(8-12(11)18-9)13(20)19-15(14(16)21)6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3,(H2,16,21)(H,17,18)(H,19,20)
• InChIKey: OQXBBLSPZMUKDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-carbamoylcyclopentyl)-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-(1-carbamoylcyclopentyl)-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[1-(aminocarbonyl)cyclopentyl]-2-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.206571
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.42580932
• LogD (pH = 7.4): 0.7055446
• Log P: 0.7107748
• Molar Refractivity: 77.7441 cm^3
• Polarizability: 30.770348 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.12
• LOG S: -2.5
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 3