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

• ChemBase ID: 492631
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: N1(C(=O)C2CC2)C(C(=O)Nc2ccc(c3nc4c(o3)cccc4)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1C(=O)Nc1ccc(cc1)c1nc2c(o1)cccc2)C1CC1
• InChI: InChI=1S/C22H21N3O3/c26-20(18-5-3-13-25(18)22(27)15-7-8-15)23-16-11-9-14(10-12-16)21-24-17-4-1-2-6-19(17)28-21/h1-2,4,6,9-12,15,18H,3,5,7-8,13H2,(H,23,26)
• InChIKey: FOBDXYCZGLOCDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.822449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0982869
• LogD (pH = 7.4): 3.0982873
• Log P: 3.0982888
• Molar Refractivity: 115.0734 cm^3
• Polarizability: 41.62331 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: 2.79
• LOG S: -5.15
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4