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

• ChemBase ID: 775801
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2N(C(=O)CSC)CCC2)cc1
• Canonical SMILES: CSCC(=O)N1CCCC1C(=O)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H21N3O3S/c1-28-13-19(25)24-12-4-6-17(24)20(26)22-15-10-8-14(9-11-15)21-23-16-5-2-3-7-18(16)27-21/h2-3,5,7-11,17H,4,6,12-13H2,1H3,(H,22,26)
• InChIKey: UYFWFMKVWAGZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.822437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9320652
• LogD (pH = 7.4): 2.9320657
• Log P: 2.9320672
• Molar Refractivity: 120.1544 cm^3
• Polarizability: 43.5728 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: 3.46
• LOG S: -5.22
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4