1-[2-(furan-2-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 352021
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: N1(C(=O)Cc2ncsc2)C(c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccco1)Cc1cscn1
• InChI: InChI=1S/C13H14N2O2S/c16-13(7-10-8-18-9-14-10)15-5-1-3-11(15)12-4-2-6-17-12/h2,4,6,8-9,11H,1,3,5,7H2
• InChIKey: ABNMTRZRPGPAEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(furan-2-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(furan-2-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone
• Synonyms: 4-{2-[2-(2-furyl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5461317
• LogD (pH = 7.4): 1.5463285
• Log P: 1.546331
• Molar Refractivity: 68.0323 cm^3
• Polarizability: 26.133385 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.85
• LOG S: -1.84
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3