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

• ChemBase ID: 632711
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: N1(C(=O)C2CCC2)C(C(=O)Nc2ccc(c3nc4c(o3)cccc4)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1C(=O)Nc1ccc(cc1)c1nc2c(o1)cccc2)C1CCC1
• InChI: InChI=1S/C23H23N3O3/c27-21(19-8-4-14-26(19)23(28)16-5-3-6-16)24-17-12-10-15(11-13-17)22-25-18-7-1-2-9-20(18)29-22/h1-2,7,9-13,16,19H,3-6,8,14H2,(H,24,27)
• InChIKey: BXWNCTVFEQQDMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.822449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5428553
• LogD (pH = 7.4): 3.542856
• Log P: 3.5428574
• Molar Refractivity: 119.6744 cm^3
• Polarizability: 43.46663 Å^3
• Polar Surface Area: 75.44 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: 3.35
• LOG S: -5.43
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4