4-methyl-N-{2-methyl-5-[2-(pyrrolidin-1-yl)propanamido]phenyl}benzamide

• ChemBase ID: 845897
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C(=O)(Nc1cc(NC(=O)c2ccc(cc2)C)c(cc1)C)C(N1CCCC1)C
• Canonical SMILES: O=C(C(N1CCCC1)C)Nc1ccc(c(c1)NC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H27N3O2/c1-15-6-9-18(10-7-15)22(27)24-20-14-19(11-8-16(20)2)23-21(26)17(3)25-12-4-5-13-25/h6-11,14,17H,4-5,12-13H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: JQZJAFFQRGLYEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{2-methyl-5-[2-(pyrrolidin-1-yl)propanamido]phenyl}benzamide
• IUPAC Traditional name: 4-methyl-N-{2-methyl-5-[2-(pyrrolidin-1-yl)propanamido]phenyl}benzamide
• Synonyms: 4-methyl-N-{2-methyl-5-[(2-pyrrolidin-1-ylpropanoyl)amino]phenyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.362792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9982218
• LogD (pH = 7.4): 3.708263
• Log P: 4.195744
• Molar Refractivity: 112.0008 cm^3
• Polarizability: 41.352673 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.11
• LOG S: -4.52
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5