N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-fluoro-2-methoxy-N-methylbenzamide

• ChemBase ID: 738664
• Molecular Formular: C16H19FN2O2S
• Molecular Mass: 322.3976632
• Monoisotopic Mass: 322.11512708
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1c(c(F)ccc1)OC)C)C
• Canonical SMILES: COc1c(F)cccc1C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C16H19FN2O2S/c1-9(14-10(2)22-11(3)18-14)19(4)16(20)12-7-6-8-13(17)15(12)21-5/h6-9H,1-5H3
• InChIKey: CUUYNUVYUDPBNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-fluoro-2-methoxy-N-methylbenzamide
• IUPAC Traditional name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-fluoro-2-methoxy-N-methylbenzamide
• Synonyms: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-fluoro-2-methoxy-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0554132
• LogD (pH = 7.4): 3.058655
• Log P: 3.0586965
• Molar Refractivity: 84.8991 cm^3
• Polarizability: 31.81945 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -3.58
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4