N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 573040
• Molecular Formular: C16H17FN2O2S
• Molecular Mass: 320.3817832
• Monoisotopic Mass: 320.09947701
• SMILES: c1(nc(sc1)C)C(=O)NCC1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C16H17FN2O2S/c1-11-19-14(8-22-11)15(20)18-9-16(6-7-21-10-16)12-2-4-13(17)5-3-12/h2-5,8H,6-7,9-10H2,1H3,(H,18,20)
• InChIKey: PCPJDVRIOLSPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-{[3-(4-fluorophenyl)tetrahydrofuran-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.634922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0028994
• LogD (pH = 7.4): 2.0029023
• Log P: 2.0029025
• Molar Refractivity: 82.5582 cm^3
• Polarizability: 31.21217 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -3.53
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4