(2S)-1-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 826088
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(N2[C@H](C(=O)N)CCC2)cc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1c1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H19N5O2/c20-18(25)15-7-4-10-24(15)17-9-8-14(12-21-17)19-22-16(23-26-19)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,12,15H,4,7,10-11H2,(H2,20,25)/t15-/m0/s1
• InChIKey: VFOGZQWIPWIAJC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]pyrrolidine-2-carboxamide
• Synonyms: 1-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.132841
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.975408
• LogD (pH = 7.4): 3.0392792
• Log P: 3.0401607
• Molar Refractivity: 108.9003 cm^3
• Polarizability: 37.003597 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -3.85
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 5