(2S)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 316352
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(nnc(o1)CC)CN1[C@H](C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: CCc1nnc(o1)CN1CCC[C@H]1C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H24N6O2/c1-3-18-23-24-19(28-18)13-25-11-4-5-17(25)20(27)22-15-6-8-16(9-7-15)26-12-10-21-14(26)2/h6-10,12,17H,3-5,11,13H2,1-2H3,(H,22,27)/t17-/m0/s1
• InChIKey: ZMBVYUMTKNARGH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.551033
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19048236
• LogD (pH = 7.4): 1.0651566
• Log P: 1.2091175
• Molar Refractivity: 117.9582 cm^3
• Polarizability: 40.532158 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.1
• LOG S: -2.91
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 6