3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]propanamide

• ChemBase ID: 709761
• Molecular Formular: C21H23N5O3
• Molecular Mass: 393.43902
• Monoisotopic Mass: 393.18008962
• SMILES: n1(nc(cn1)CNC(=O)CCC1(NC(=O)CC1)Cc1occc1)c1ccccc1
• Canonical SMILES: O=C(NCc1cnn(n1)c1ccccc1)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C21H23N5O3/c27-19(22-14-16-15-23-26(25-16)17-5-2-1-3-6-17)8-10-21(11-9-20(28)24-21)13-18-7-4-12-29-18/h1-7,12,15H,8-11,13-14H2,(H,22,27)(H,24,28)
• InChIKey: CLPQEZBJUWQZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-phenyl-1,2,3-triazol-4-yl)methyl]propanamide
• Synonyms: 3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.264645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37969977
• LogD (pH = 7.4): 0.37969944
• Log P: 0.3797
• Molar Refractivity: 117.6445 cm^3
• Polarizability: 41.246395 Å^3
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.88
• LOG S: -2.87
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 8