N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 837538
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(c2c(cc(NC(=O)c3c(C4CNCC4)cccc3)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1C)NC(=O)c1ccccc1C1CNCC1
• InChI: InChI=1S/C22H25N3O2/c1-15-13-17(8-9-20(15)25-12-4-7-21(25)26)24-22(27)19-6-3-2-5-18(19)16-10-11-23-14-16/h2-3,5-6,8-9,13,16,23H,4,7,10-12,14H2,1H3,(H,24,27)
• InChIKey: VYKIZYRFRBHWNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-[3-methyl-4-(2-oxo-1-pyrrolidinyl)phenyl]-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.384164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.58866495
• LogD (pH = 7.4): -0.21665291
• Log P: 2.6457813
• Molar Refractivity: 108.2499 cm^3
• Polarizability: 40.618767 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.73
• LOG S: -3.33
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4