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

• ChemBase ID: 649626
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H23N5O3/c1-12(2)17-20-15(21-26-17)8-10-22(3)16(24)9-11-23-14-7-5-4-6-13(14)19-18(23)25/h4-7,12H,8-11H2,1-3H3,(H,19,25)
• InChIKey: ULEROVDWUORRPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5444796
• LogD (pH = 7.4): 2.5444784
• Log P: 2.5444796
• Molar Refractivity: 98.5912 cm^3
• Polarizability: 36.223797 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -2.61
• Polar Surface Area: 97.02 Å^2
• Rotatable Bonds: 7