4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 321243
• Molecular Formular: C19H16N6O2
• Molecular Mass: 360.36934
• Monoisotopic Mass: 360.13347378
• SMILES: n1c(C2CN(C(=O)C2)Cc2cnccc2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C1CC(CN1Cc1cccnc1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H16N6O2/c26-17-7-14(10-25(17)9-12-2-1-5-20-8-12)19-23-18(24-27-19)13-3-4-15-16(6-13)22-11-21-15/h1-6,8,11,14H,7,9-10H2,(H,21,22)
• InChIKey: PMKSIFFSCOXZNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(3-pyridinylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.507481
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0869914
• LogD (pH = 7.4): 1.4088424
• Log P: 1.4146137
• Molar Refractivity: 108.4889 cm^3
• Polarizability: 38.413486 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.88
• LOG S: -1.27
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 4