N-[(2-chlorophenyl)methyl]-5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 511276
• Molecular Formular: C19H21ClN2O3S
• Molecular Mass: 392.89964
• Monoisotopic Mass: 392.09614122
• SMILES: N1(C(c2sc(C(=O)NCc3c(Cl)cccc3)cc2)CCC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCCC1c1ccc(s1)C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C19H21ClN2O3S/c1-25-12-18(23)22-10-4-7-15(22)16-8-9-17(26-16)19(24)21-11-13-5-2-3-6-14(13)20/h2-3,5-6,8-9,15H,4,7,10-12H2,1H3,(H,21,24)
• InChIKey: FEKQIYKUQKQCQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: N-(2-chlorobenzyl)-5-[1-(methoxyacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.859133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8811347
• LogD (pH = 7.4): 2.8811347
• Log P: 2.8811347
• Molar Refractivity: 102.603 cm^3
• Polarizability: 39.253876 Å^3
• Polar Surface Area: 58.64 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: 2.54
• LOG S: -4.23
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6