5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)thiophene-2-carboxamide

• ChemBase ID: 857860
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: N1(C(c2sc(C(=O)NCCOc3ccccc3)cc2)CCC1)C(=O)CN
• Canonical SMILES: NCC(=O)N1CCCC1c1ccc(s1)C(=O)NCCOc1ccccc1
• InChI: InChI=1S/C19H23N3O3S/c20-13-18(23)22-11-4-7-15(22)16-8-9-17(26-16)19(24)21-10-12-25-14-5-2-1-3-6-14/h1-3,5-6,8-9,15H,4,7,10-13,20H2,(H,21,24)
• InChIKey: BKSHHYUKXLRGOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)thiophene-2-carboxamide
• Synonyms: 5-(1-glycyl-2-pyrrolidinyl)-N-(2-phenoxyethyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.919725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0407733
• LogD (pH = 7.4): 0.6433968
• Log P: 1.4466584
• Molar Refractivity: 100.6441 cm^3
• Polarizability: 38.862736 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -3.02
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7