N3-ethyl-N1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}pyrrolidine-1,3-dicarboxamide

• ChemBase ID: 781879
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N1CC(C(=O)NCC)CC1)Nc1ccc(cc1)OCCc1ncccc1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)Nc1ccc(cc1)OCCc1ccccn1
• InChI: InChI=1S/C21H26N4O3/c1-2-22-20(26)16-10-13-25(15-16)21(27)24-18-6-8-19(9-7-18)28-14-11-17-5-3-4-12-23-17/h3-9,12,16H,2,10-11,13-15H2,1H3,(H,22,26)(H,24,27)
• InChIKey: ORWIPUGYADQFHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-ethyl-N1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}pyrrolidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-ethyl-N1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}pyrrolidine-1,3-dicarboxamide
• Synonyms: N~3~-ethyl-N~1~-[4-(2-pyridin-2-ylethoxy)phenyl]pyrrolidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.013723
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3624107
• LogD (pH = 7.4): 1.5473579
• Log P: 1.5503677
• Molar Refractivity: 107.5816 cm^3
• Polarizability: 40.85802 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.51
• LOG S: -1.12
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7