2-methyl-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 322532
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1c([nH]c2c1cc(C(=O)NCCC(=O)N1CCCC1)cc2)C
• Canonical SMILES: O=C(N1CCCC1)CCNC(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C16H20N4O2/c1-11-18-13-5-4-12(10-14(13)19-11)16(22)17-7-6-15(21)20-8-2-3-9-20/h4-5,10H,2-3,6-9H2,1H3,(H,17,22)(H,18,19)
• InChIKey: NIQICBWCSFLZEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.213877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.07181728
• LogD (pH = 7.4): 0.21272996
• Log P: 0.21808812
• Molar Refractivity: 83.3249 cm^3
• Polarizability: 32.61036 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.47
• LOG S: -1.79
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4