1-(2-oxo-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 751297
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N1C(c2nc(no2)C(C)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C(C)C)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N5O3/c1-12(2)17-21-18(27-22-17)15-9-5-6-10-23(15)16(25)11-24-14-8-4-3-7-13(14)20-19(24)26/h3-4,7-8,12,15H,5-6,9-11H2,1-2H3,(H,20,26)
• InChIKey: BHLYOPILOYTFJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-oxo-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.872418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1329434
• LogD (pH = 7.4): 3.132942
• Log P: 3.1329434
• Molar Refractivity: 101.0797 cm^3
• Polarizability: 37.338097 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -3.33
• Polar Surface Area: 97.02 Å^2
• Rotatable Bonds: 4