3-{[1-(4-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 818205
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1(C(=O)c2cc(c(cc2)OC)C)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C21H24N2O3/c1-14-10-18(6-7-19(14)26-2)21(25)23-9-8-16(13-23)11-15-4-3-5-17(12-15)20(22)24/h3-7,10,12,16H,8-9,11,13H2,1-2H3,(H2,22,24)
• InChIKey: RUXIYQXQXVQHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(4-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(4-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-{[1-(4-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8267708
• LogD (pH = 7.4): 2.8267715
• Log P: 2.8267715
• Molar Refractivity: 102.2212 cm^3
• Polarizability: 38.34514 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.83
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5