3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[(3S)-2-oxoazepan-3-yl]propanamide

• ChemBase ID: 439054
• Molecular Formular: C21H25ClN4O3
• Molecular Mass: 416.9012
• Monoisotopic Mass: 416.16151836
• SMILES: c1(nnc(o1)CCC(=O)N[C@@H]1C(=O)NCCCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(N[C@H]1CCCCNC1=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H25ClN4O3/c22-15-7-5-14(6-8-15)21(11-3-12-21)20-26-25-18(29-20)10-9-17(27)24-16-4-1-2-13-23-19(16)28/h5-8,16H,1-4,9-13H2,(H,23,28)(H,24,27)/t16-/m0/s1
• InChIKey: XOCJCVSMYZITPT-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[(3S)-2-oxoazepan-3-yl]propanamide
• IUPAC Traditional name: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[(3S)-2-oxoazepan-3-yl]propanamide
• Synonyms: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[(3S)-2-oxo-3-azepanyl]propanamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.9176781
• LogD (pH = 7.4): 1.91767
• Log P: 1.9176782
• Molar Refractivity: 120.0634 cm^3
• Polarizability: 41.78171 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.072482
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.37
• LOG S: -4.64
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5