3-(4-methyl-1,3-thiazol-5-yl)-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}propanamide

• ChemBase ID: 591948
• Molecular Formular: C14H15F3N2O2S
• Molecular Mass: 332.3413096
• Monoisotopic Mass: 332.08063339
• SMILES: c1(c(cc(o1)C)CNC(=O)CCc1c(ncs1)C)C(F)(F)F
• Canonical SMILES: O=C(CCc1scnc1C)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C14H15F3N2O2S/c1-8-5-10(13(21-8)14(15,16)17)6-18-12(20)4-3-11-9(2)19-7-22-11/h5,7H,3-4,6H2,1-2H3,(H,18,20)
• InChIKey: GHIFYGAAAKIFGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}propanamide
• Synonyms: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2261505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2566948
• LogD (pH = 7.4): 2.2570233
• Log P: 2.257028
• Molar Refractivity: 76.5504 cm^3
• Polarizability: 27.988386 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.45
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6