2-methyl-4-{4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase ID: 338679
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C(c2nccs2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H24N2O2S/c1-19(2,23)10-9-14-5-7-15(8-6-14)18(22)21-12-3-4-16(21)17-20-11-13-24-17/h5-8,11,13,16,23H,3-4,9-10,12H2,1-2H3
• InChIKey: KJWBRKQHLWUENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC Traditional name: 2-methyl-4-{4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol
• Synonyms: 2-methyl-4-(4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0082912
• LogD (pH = 7.4): 3.008454
• Log P: 3.0084562
• Molar Refractivity: 96.593 cm^3
• Polarizability: 36.920444 Å^3
• Polar Surface Area: 53.43 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: 1.68
• LOG S: -3.15
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5