2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide

• ChemBase ID: 605423
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)NCCS(=O)(=O)N1CCCC1
• Canonical SMILES: O=C(Cn1c(nc2c1cccc2)C1CC1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H24N4O3S/c23-17(19-9-12-26(24,25)21-10-3-4-11-21)13-22-16-6-2-1-5-15(16)20-18(22)14-7-8-14/h1-2,5-6,14H,3-4,7-13H2,(H,19,23)
• InChIKey: CERXLMDWAPBTJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide
• IUPAC Traditional name: 2-(2-cyclopropyl-1,3-benzodiazol-1-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide
• Synonyms: 2-(2-cyclopropyl-1H-benzimidazol-1-yl)-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.099306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1315821
• LogD (pH = 7.4): 0.5688606
• Log P: 0.57932216
• Molar Refractivity: 98.0647 cm^3
• Polarizability: 39.89048 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -3.3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6