N-{1-[3-(diethylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide

• ChemBase ID: 653569
• Molecular Formular: C17H27N3O2S
• Molecular Mass: 337.48018
• Monoisotopic Mass: 337.18239812
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)C(NC(=O)c1cccs1)(C)C)CC
• InChI: InChI=1S/C17H27N3O2S/c1-5-19(6-2)13-9-10-20(12-13)16(22)17(3,4)18-15(21)14-8-7-11-23-14/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H,18,21)
• InChIKey: GVUIFXVEOMZUKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(diethylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-{1-[3-(diethylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• Synonyms: N-{2-[3-(diethylamino)pyrrolidin-1-yl]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.324645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5839621
• LogD (pH = 7.4): -0.1949922
• Log P: 1.7608289
• Molar Refractivity: 93.9133 cm^3
• Polarizability: 35.950047 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.69
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6