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

• ChemBase ID: 711414
• Molecular Formular: C19H23FN2O2S
• Molecular Mass: 362.4615232
• Monoisotopic Mass: 362.14642721
• SMILES: c1(nc(sc1)CCC)C(=O)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C19H23FN2O2S/c1-2-4-17-22-16(12-25-17)18(23)21-13-19(7-9-24-10-8-19)14-5-3-6-15(20)11-14/h3,5-6,11-12H,2,4,7-10,13H2,1H3,(H,21,23)
• InChIKey: RVNAJPMNXPLTNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.606188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4366658
• LogD (pH = 7.4): 3.4366682
• Log P: 3.4366682
• Molar Refractivity: 96.5411 cm^3
• Polarizability: 36.70234 Å^3
• Polar Surface Area: 51.22 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: 3.03
• LOG S: -4.43
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6