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

• ChemBase ID: 642332
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2N(C(=O)CC=C)CCC2)cc1
• Canonical SMILES: C=CCC(=O)N1CCCC1C(=O)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H21N3O3/c1-2-6-20(26)25-14-5-8-18(25)21(27)23-16-12-10-15(11-13-16)22-24-17-7-3-4-9-19(17)28-22/h2-4,7,9-13,18H,1,5-6,8,14H2,(H,23,27)
• InChIKey: WRFYCNGMEWKIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.822449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1596072
• LogD (pH = 7.4): 3.1596076
• Log P: 3.159609
• Molar Refractivity: 116.9462 cm^3
• Polarizability: 42.11627 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: 3.21
• LOG S: -5.07
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5