6-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-1,3-benzothiazole

• ChemBase ID: 378404
• Molecular Formular: C16H14N2O2S
• Molecular Mass: 298.35956
• Monoisotopic Mass: 298.0775987
• SMILES: N1(C(=O)c2cc3scnc3cc2)C(c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccco1)c1ccc2c(c1)scn2
• InChI: InChI=1S/C16H14N2O2S/c19-16(11-5-6-12-15(9-11)21-10-17-12)18-7-1-3-13(18)14-4-2-8-20-14/h2,4-6,8-10,13H,1,3,7H2
• InChIKey: PXMVDMFWFLAGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-1,3-benzothiazole
• IUPAC Traditional name: 6-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-1,3-benzothiazole
• Synonyms: 6-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6616757
• LogD (pH = 7.4): 2.6617475
• Log P: 2.6617484
• Molar Refractivity: 80.2152 cm^3
• Polarizability: 31.55261 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: 1.39
• LOG S: -2.56
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2