N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-(2-methyl-1H-imidazol-1-yl)propanamide

• ChemBase ID: 430188
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(C(=O)CC(C1)NC(=O)CCn1c(ncc1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(NC1CC(=O)N(C1)C1Cc2c(C1)cccc2)CCn1ccnc1C
• InChI: InChI=1S/C20H24N4O2/c1-14-21-7-9-23(14)8-6-19(25)22-17-12-20(26)24(13-17)18-10-15-4-2-3-5-16(15)11-18/h2-5,7,9,17-18H,6,8,10-13H2,1H3,(H,22,25)
• InChIKey: XDOWGFOTSDAMGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-(2-methyl-1H-imidazol-1-yl)propanamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-(2-methylimidazol-1-yl)propanamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]-3-(2-methyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32278645
• LogD (pH = 7.4): 0.445969
• Log P: 0.6896837
• Molar Refractivity: 98.3013 cm^3
• Polarizability: 37.877224 Å^3
• Polar Surface Area: 67.23 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: 1.91
• LOG S: -3.88
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5