5-(1-cyclopropanecarbonylpyrrolidin-2-yl)-N-[2-(pyridin-3-yloxy)ethyl]thiophene-2-carboxamide

• ChemBase ID: 738020
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: N1(C(=O)C2CC2)C(c2sc(C(=O)NCCOc3cnccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)NCCOc1cccnc1)C1CC1
• InChI: InChI=1S/C20H23N3O3S/c24-19(22-10-12-26-15-3-1-9-21-13-15)18-8-7-17(27-18)16-4-2-11-23(16)20(25)14-5-6-14/h1,3,7-9,13-14,16H,2,4-6,10-12H2,(H,22,24)
• InChIKey: DRDKVMURJIVFIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-cyclopropanecarbonylpyrrolidin-2-yl)-N-[2-(pyridin-3-yloxy)ethyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-(1-cyclopropanecarbonylpyrrolidin-2-yl)-N-[2-(pyridin-3-yloxy)ethyl]thiophene-2-carboxamide
• Synonyms: 5-[1-(cyclopropylcarbonyl)-2-pyrrolidinyl]-N-[2-(3-pyridinyloxy)ethyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.919727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8636295
• LogD (pH = 7.4): 1.9319483
• Log P: 1.932912
• Molar Refractivity: 102.5267 cm^3
• Polarizability: 39.412266 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -2.77
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7