N2-[4-(1,3-benzoxazol-2-yl)phenyl]-N1-ethylpyrrolidine-1,2-dicarboxamide

• ChemBase ID: 331246
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2N(C(=O)NCC)CCC2)cc1
• Canonical SMILES: CCNC(=O)N1CCCC1C(=O)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H22N4O3/c1-2-22-21(27)25-13-5-7-17(25)19(26)23-15-11-9-14(10-12-15)20-24-16-6-3-4-8-18(16)28-20/h3-4,6,8-12,17H,2,5,7,13H2,1H3,(H,22,27)(H,23,26)
• InChIKey: WRUUPMKOIRLDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[4-(1,3-benzoxazol-2-yl)phenyl]-N1-ethylpyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: N2-[4-(1,3-benzoxazol-2-yl)phenyl]-N1-ethylpyrrolidine-1,2-dicarboxamide
• Synonyms: N~2~-[4-(1,3-benzoxazol-2-yl)phenyl]-N~1~-ethyl-1,2-pyrrolidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.815708
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5654292
• LogD (pH = 7.4): 2.5654294
• Log P: 2.565431
• Molar Refractivity: 115.9962 cm^3
• Polarizability: 41.643982 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.42
• LOG S: -5.88
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 3