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

• ChemBase ID: 714545
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: N1(C(=O)C(C)C)C(C(=O)Nc2ccc(c3nc4c(o3)cccc4)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1C(=O)Nc1ccc(cc1)c1nc2c(o1)cccc2)C(C)C
• InChI: InChI=1S/C22H23N3O3/c1-14(2)22(27)25-13-5-7-18(25)20(26)23-16-11-9-15(10-12-16)21-24-17-6-3-4-8-19(17)28-21/h3-4,6,8-12,14,18H,5,7,13H2,1-2H3,(H,23,26)
• InChIKey: GBJQKNJSCIKNEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.822449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5620127
• LogD (pH = 7.4): 3.5620131
• Log P: 3.5620148
• Molar Refractivity: 116.8756 cm^3
• Polarizability: 42.355186 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: 3.27
• LOG S: -5.15
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3