4-chloro-5-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase ID: 714891
• Molecular Formular: C16H21ClFN3OS
• Molecular Mass: 357.8738432
• Monoisotopic Mass: 357.10778921
• SMILES: n1c(sc(c1Cl)CN(Cc1c(F)cccc1)CCOC)N(C)C
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C16H21ClFN3OS/c1-20(2)16-19-15(17)14(23-16)11-21(8-9-22-3)10-12-6-4-5-7-13(12)18/h4-7H,8-11H2,1-3H3
• InChIKey: VFVCHGSTLWOFED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-chloro-5-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• Synonyms: 4-chloro-5-{[(2-fluorobenzyl)(2-methoxyethyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5094602
• LogD (pH = 7.4): 4.124912
• Log P: 4.14259
• Molar Refractivity: 95.2337 cm^3
• Polarizability: 35.598343 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.77
• LOG S: -4.02
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 8