1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase ID: 350260
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: c1(CC(=O)N2CC(c3c(ccc(c3)OC)OC)CC2)sc(nc1C)C
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)Cc1sc(nc1C)C)OC
• InChI: InChI=1S/C19H24N2O3S/c1-12-18(25-13(2)20-12)10-19(22)21-8-7-14(11-21)16-9-15(23-3)5-6-17(16)24-4/h5-6,9,14H,7-8,10-11H2,1-4H3
• InChIKey: BNOHTRJZHQNBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethanone
• Synonyms: 5-{2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-2,4-dimethyl-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8844223
• LogD (pH = 7.4): 1.8862787
• Log P: 1.8863025
• Molar Refractivity: 98.0399 cm^3
• Polarizability: 37.795044 Å^3
• Polar Surface Area: 51.66 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: 2.7
• LOG S: -4.13
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5