(2S)-N1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 749631
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: C(=O)(N1[C@H](C(=O)N)CCC1)Nc1ccc(c2nnc(o2)C)cc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C15H17N5O3/c1-9-18-19-14(23-9)10-4-6-11(7-5-10)17-15(22)20-8-2-3-12(20)13(16)21/h4-7,12H,2-3,8H2,1H3,(H2,16,21)(H,17,22)/t12-/m0/s1
• InChIKey: JSJKMDLHJYVJII-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~1~-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.681206
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.25716826
• LogD (pH = 7.4): -0.25717023
• Log P: -0.25716805
• Molar Refractivity: 95.0521 cm^3
• Polarizability: 31.400833 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.76
• LOG S: -1.31
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 3