5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-(furan-3-ylmethyl)thiophene-2-carboxamide

• ChemBase ID: 789123
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: N1(C(c2sc(C(=O)NCc3cocc3)cc2)CCC1)C(=O)CN
• Canonical SMILES: NCC(=O)N1CCCC1c1ccc(s1)C(=O)NCc1cocc1
• InChI: InChI=1S/C16H19N3O3S/c17-8-15(20)19-6-1-2-12(19)13-3-4-14(23-13)16(21)18-9-11-5-7-22-10-11/h3-5,7,10,12H,1-2,6,8-9,17H2,(H,18,21)
• InChIKey: AOGGPZNWJLWKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-(furan-3-ylmethyl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-(furan-3-ylmethyl)thiophene-2-carboxamide
• Synonyms: N-(3-furylmethyl)-5-(1-glycyl-2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8201042
• LogD (pH = 7.4): -0.13593414
• Log P: 0.6673274
• Molar Refractivity: 87.2179 cm^3
• Polarizability: 33.247482 Å^3
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.44
• LOG S: -2.01
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 5