4-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-methyl-1,3-thiazole

• ChemBase ID: 690190
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: c1(C(=O)N2C(c3occc3)CCC2)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC1c1ccco1
• InChI: InChI=1S/C13H14N2O2S/c1-9-14-10(8-18-9)13(16)15-6-2-4-11(15)12-5-3-7-17-12/h3,5,7-8,11H,2,4,6H2,1H3
• InChIKey: XBMLVJCFXUIKFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-methyl-1,3-thiazole
• IUPAC Traditional name: 4-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-methyl-1,3-thiazole
• Synonyms: 4-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}-2-methyl-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6892275
• LogD (pH = 7.4): 1.6892303
• Log P: 1.6892303
• Molar Refractivity: 68.4216 cm^3
• Polarizability: 25.863216 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.49
• LOG S: -1.53
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2