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

• ChemBase ID: 595955
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: N1(Cc2c(c(c(cc2)OC)OC)OC)C(c2nccs2)CCC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCCC1c1nccs1
• InChI: InChI=1S/C17H22N2O3S/c1-20-14-7-6-12(15(21-2)16(14)22-3)11-19-9-4-5-13(19)17-18-8-10-23-17/h6-8,10,13H,4-5,9,11H2,1-3H3
• InChIKey: IOYSPNMEAXFTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4569496
• LogD (pH = 7.4): 2.4619641
• Log P: 2.5158148
• Molar Refractivity: 90.4246 cm^3
• Polarizability: 35.26843 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.18
• LOG S: -2.49
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 6