5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole

• ChemBase ID: 430496
• Molecular Formular: C18H21FN2OS
• Molecular Mass: 332.4355432
• Monoisotopic Mass: 332.13586252
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCC2)sc(nc1C)C(C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C18H21FN2OS/c1-11(2)17-20-12(3)16(23-17)18(22)21-10-4-5-15(21)13-6-8-14(19)9-7-13/h6-9,11,15H,4-5,10H2,1-3H3
• InChIKey: LUVSSIKXWIRNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-isopropyl-4-methyl-1,3-thiazole
• Synonyms: 5-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-2-isopropyl-4-methyl-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.893113
• LogD (pH = 7.4): 3.8931663
• Log P: 3.893167
• Molar Refractivity: 90.1961 cm^3
• Polarizability: 34.067043 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.72
• LOG S: -3.95
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3