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

• ChemBase ID: 794436
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2N(C(=O)CC3CC3)CCC2)cc1
• Canonical SMILES: O=C(N1CCCC1C(=O)Nc1ccc(cc1)c1nc2c(o1)cccc2)CC1CC1
• InChI: InChI=1S/C23H23N3O3/c27-21(14-15-7-8-15)26-13-3-5-19(26)22(28)24-17-11-9-16(10-12-17)23-25-18-4-1-2-6-20(18)29-23/h1-2,4,6,9-12,15,19H,3,5,7-8,13-14H2,(H,24,28)
• InChIKey: XGOLKVXFYZWTHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.822455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2868884
• LogD (pH = 7.4): 3.2868888
• Log P: 3.2868903
• Molar Refractivity: 119.6485 cm^3
• Polarizability: 43.46663 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -5.56
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5