3-{[1-(3-acetamidothiophene-2-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 857540
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: c1(C(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)c(NC(=O)C)ccs1
• Canonical SMILES: CC(=O)Nc1ccsc1C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C19H21N3O3S/c1-12(23)21-16-6-8-26-17(16)19(25)22-7-5-14(11-22)9-13-3-2-4-15(10-13)18(20)24/h2-4,6,8,10,14H,5,7,9,11H2,1H3,(H2,20,24)(H,21,23)
• InChIKey: NZVNSRMFALOOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(3-acetamidothiophene-2-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(3-acetamidothiophene-2-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-[(1-{[3-(acetylamino)-2-thienyl]carbonyl}-3-pyrrolidinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.074362
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2716124
• LogD (pH = 7.4): 2.2716045
• Log P: 2.2716131
• Molar Refractivity: 102.4697 cm^3
• Polarizability: 37.660587 Å^3
• Polar Surface Area: 92.5 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: 1.73
• LOG S: -3.39
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5