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

• ChemBase ID: 349248
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1c(noc1CCC(=O)N[C@@H]1[C@H](NC2CCCC2)CC1)c1cc(ccc1)C
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCC1)CCc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C21H28N4O2/c1-14-5-4-6-15(13-14)21-24-20(27-25-21)12-11-19(26)23-18-10-9-17(18)22-16-7-2-3-8-16/h4-6,13,16-18,22H,2-3,7-12H2,1H3,(H,23,26)/t17-,18+/m1/s1
• InChIKey: VPQBNECFJQCSRW-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.305817
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13275585
• LogD (pH = 7.4): 1.0336075
• Log P: 3.4613647
• Molar Refractivity: 115.1983 cm^3
• Polarizability: 40.85306 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.93
• LOG S: -4.39
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7