5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-phenyl-1,3-thiazole

• ChemBase ID: 384782
• Molecular Formular: C16H20N2OS
• Molecular Mass: 288.4078
• Monoisotopic Mass: 288.12963427
• SMILES: c1(ncc(s1)CN1CC(CC1)COC)c1ccccc1
• Canonical SMILES: COCC1CCN(C1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C16H20N2OS/c1-19-12-13-7-8-18(10-13)11-15-9-17-16(20-15)14-5-3-2-4-6-14/h2-6,9,13H,7-8,10-12H2,1H3
• InChIKey: FMDACJJIDYHXOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-phenyl-1,3-thiazole
• IUPAC Traditional name: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-phenyl-1,3-thiazole
• Synonyms: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-phenyl-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.43571246
• LogD (pH = 7.4): 1.1718373
• Log P: 2.74942
• Molar Refractivity: 93.2885 cm^3
• Polarizability: 32.762604 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.63
• LOG S: -2.54
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5