2-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1,3-thiazole

• ChemBase ID: 647610
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: N1(CC(c2c(c(OC)ccc2)OC)CC1)Cc1nccs1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)Cc1nccs1
• InChI: InChI=1S/C16H20N2O2S/c1-19-14-5-3-4-13(16(14)20-2)12-6-8-18(10-12)11-15-17-7-9-21-15/h3-5,7,9,12H,6,8,10-11H2,1-2H3
• InChIKey: ZBOJHSSSEMFHGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19698685
• LogD (pH = 7.4): 1.853489
• Log P: 2.2358336
• Molar Refractivity: 84.1701 cm^3
• Polarizability: 32.663677 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.92
• LOG S: -2.91
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5