N-[(1S,2R)-2-aminocyclobutyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase ID: 859029
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(nc(on1)CCC(=O)N[C@@H]1[C@@H](CC1)N)c1c(C)cccc1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1N)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C16H20N4O2/c1-10-4-2-3-5-11(10)16-19-15(22-20-16)9-8-14(21)18-13-7-6-12(13)17/h2-5,12-13H,6-9,17H2,1H3,(H,18,21)/t12-,13+/m1/s1
• InChIKey: AADOZPGWFFCZGX-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -2.42

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.261124
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3063462
• LogD (pH = 7.4): -0.033477604
• Log P: 1.7932016
• Molar Refractivity: 94.0105 cm^3
• Polarizability: 32.37698 Å^3
• Polar Surface Area: 94.04 Å^2