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

• ChemBase ID: 513617
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: n1c(csc1)CN1CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)Cc1cscn1
• InChI: InChI=1S/C16H20N2O2S/c1-19-15-5-3-4-14(16(15)20-2)12-6-7-18(8-12)9-13-10-21-11-17-13/h3-5,10-12H,6-9H2,1-2H3
• InChIKey: NDXRVOOYVBEJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3499821
• LogD (pH = 7.4): 1.9434949
• Log P: 2.244139
• Molar Refractivity: 84.3209 cm^3
• Polarizability: 32.66108 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: 1.51
• LOG S: -1.7
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5