{1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

• ChemBase ID: 416027
• Molecular Formular: C18H16FN3O3S
• Molecular Mass: 373.4013432
• Monoisotopic Mass: 373.08964061
• SMILES: c1(n2c(nc(c2)c2cc(c(cc2)OC)F)sc1)C(=O)N1C(C=CC1)CO
• Canonical SMILES: OCC1C=CCN1C(=O)c1csc2n1cc(n2)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C18H16FN3O3S/c1-25-16-5-4-11(7-13(16)19)14-8-22-15(10-26-18(22)20-14)17(24)21-6-2-3-12(21)9-23/h2-5,7-8,10,12,23H,6,9H2,1H3
• InChIKey: BROWLQDWZZLIHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol
• IUPAC Traditional name: {1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2,5-dihydropyrrol-2-yl}methanol
• Synonyms: (1-{[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7531416
• LogD (pH = 7.4): 1.7546867
• Log P: 1.7547064
• Molar Refractivity: 108.0176 cm^3
• Polarizability: 36.85321 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -3.1
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4