N1-(propan-2-yl)-N2-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 454495
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C(=O)(N1C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCCC1C(=O)Nc1ccccc1Oc1cccnc1)C
• InChI: InChI=1S/C20H24N4O3/c1-14(2)22-20(26)24-12-6-9-17(24)19(25)23-16-8-3-4-10-18(16)27-15-7-5-11-21-13-15/h3-5,7-8,10-11,13-14,17H,6,9,12H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: LQIJYRXBWOOLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(propan-2-yl)-N2-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: N1-isopropyl-N2-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: N~1~-isopropyl-N~2~-[2-(3-pyridinyloxy)phenyl]-1,2-pyrrolidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.784627
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8467466
• LogD (pH = 7.4): 1.8925887
• Log P: 1.893231
• Molar Refractivity: 102.7322 cm^3
• Polarizability: 39.155186 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -4.8
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4