N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclobutylpyrrolidine-2-carboxamide

• ChemBase ID: 396527
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2N(C3CCC3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN1C1CCC1)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H23N3O2/c26-21(19-8-4-14-25(19)17-5-3-6-17)23-16-12-10-15(11-13-16)22-24-18-7-1-2-9-20(18)27-22/h1-2,7,9-13,17,19H,3-6,8,14H2,(H,23,26)
• InChIKey: FQDGALQNSPRVMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclobutylpyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclobutylpyrrolidine-2-carboxamide
• Synonyms: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclobutylprolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.83773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6732088
• LogD (pH = 7.4): 3.4152815
• Log P: 4.0017314
• Molar Refractivity: 115.2152 cm^3
• Polarizability: 41.970505 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.09
• LOG S: -4.24
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4