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

• ChemBase ID: 553188
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2N(C(=O)CCC=C)CCC2)cc1
• Canonical SMILES: C=CCCC(=O)N1CCCC1C(=O)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H23N3O3/c1-2-3-10-21(27)26-15-6-8-19(26)22(28)24-17-13-11-16(12-14-17)23-25-18-7-4-5-9-20(18)29-23/h2,4-5,7,9,11-14,19H,1,3,6,8,10,15H2,(H,24,28)
• InChIKey: TXBPZBDGZYVVPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.822455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6041758
• LogD (pH = 7.4): 3.6041763
• Log P: 3.6041777
• Molar Refractivity: 121.5472 cm^3
• Polarizability: 43.960445 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -5.51
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6