N-methyl-3-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 336929
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(nc(no1)CN1C(c2nc3c([nH]2)cc(cc3)C)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C17H20N6O2/c1-10-5-6-11-12(8-10)20-15(19-11)13-4-3-7-23(13)9-14-21-17(25-22-14)16(24)18-2/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,18,24)(H,19,20)
• InChIKey: SSFAHTWMDNRORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: N-methyl-3-{[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• Synonyms: N-methyl-3-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.311488
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6825541
• LogD (pH = 7.4): 1.8688968
• Log P: 1.871951
• Molar Refractivity: 93.3574 cm^3
• Polarizability: 35.8102 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.49
• LOG S: -2.95
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 4