N-(furan-2-ylmethyl)-5-{1-[2-(1H-imidazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 407649
• Molecular Formular: C19H20N4O3S
• Molecular Mass: 384.4521
• Monoisotopic Mass: 384.12561152
• SMILES: N1(C(=O)Cn2cncc2)C(c2sc(C(=O)NCc3occc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)NCc1ccco1)Cn1cncc1
• InChI: InChI=1S/C19H20N4O3S/c24-18(12-22-9-7-20-13-22)23-8-1-4-15(23)16-5-6-17(27-16)19(25)21-11-14-3-2-10-26-14/h2-3,5-7,9-10,13,15H,1,4,8,11-12H2,(H,21,25)
• InChIKey: NLVBTKUEMZAQTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-5-{1-[2-(1H-imidazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-5-{1-[2-(imidazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: N-(2-furylmethyl)-5-[1-(1H-imidazol-1-ylacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.720827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7674293
• LogD (pH = 7.4): 1.2318625
• Log P: 1.2912393
• Molar Refractivity: 101.0861 cm^3
• Polarizability: 38.1409 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -2.81
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 6