N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(4-fluorophenyl)oxane-4-carboxamide

• ChemBase ID: 382461
• Molecular Formular: C18H21FN2O2S
• Molecular Mass: 348.4349432
• Monoisotopic Mass: 348.13077714
• SMILES: n1c(scc1CC)CNC(=O)C1(c2ccc(cc2)F)CCOCC1
• Canonical SMILES: CCc1csc(n1)CNC(=O)C1(CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O2S/c1-2-15-12-24-16(21-15)11-20-17(22)18(7-9-23-10-8-18)13-3-5-14(19)6-4-13/h3-6,12H,2,7-11H2,1H3,(H,20,22)
• InChIKey: YXGRMJUEASSPPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(4-fluorophenyl)oxane-4-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(4-fluorophenyl)oxane-4-carboxamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-(4-fluorophenyl)tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5842285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.735127
• LogD (pH = 7.4): 2.735248
• Log P: 2.7352521
• Molar Refractivity: 91.2921 cm^3
• Polarizability: 35.062443 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -4.34
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5