2-{1-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-2-yl}-1,3-thiazole

• ChemBase ID: 521361
• Molecular Formular: C15H17ClN2OS
• Molecular Mass: 308.82628
• Monoisotopic Mass: 308.07501185
• SMILES: N1(C(c2nccs2)CCC1)Cc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)CN1CCCC1c1nccs1
• InChI: InChI=1S/C15H17ClN2OS/c1-19-14-5-4-11(9-12(14)16)10-18-7-2-3-13(18)15-17-6-8-20-15/h4-6,8-9,13H,2-3,7,10H2,1H3
• InChIKey: IXBPOXXLNJXGLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-2-yl}-1,3-thiazole
• IUPAC Traditional name: 2-{1-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-2-yl}-1,3-thiazole
• Synonyms: 2-[1-(3-chloro-4-methoxybenzyl)pyrrolidin-2-yl]-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4222257
• LogD (pH = 7.4): 3.386968
• Log P: 3.4352021
• Molar Refractivity: 82.303 cm^3
• Polarizability: 32.110943 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.2
• LOG S: -3.18
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4