2-fluoro-6-hydroxy-N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]benzamide

• ChemBase ID: 855894
• Molecular Formular: C16H18FNO3S
• Molecular Mass: 323.3824232
• Monoisotopic Mass: 323.09914266
• SMILES: C(=O)(c1c(F)cccc1O)N(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1c(O)cccc1F)Cc1sccc1C
• InChI: InChI=1S/C16H18FNO3S/c1-11-6-9-22-14(11)10-18(7-8-21-2)16(20)15-12(17)4-3-5-13(15)19/h3-6,9,19H,7-8,10H2,1-2H3
• InChIKey: JONXPDPMDGEOOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-hydroxy-N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]benzamide
• IUPAC Traditional name: 2-fluoro-6-hydroxy-N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]benzamide
• Synonyms: 2-fluoro-6-hydroxy-N-(2-methoxyethyl)-N-[(3-methyl-2-thienyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.392095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.858686
• LogD (pH = 7.4): 3.5625947
• Log P: 3.8641753
• Molar Refractivity: 84.7143 cm^3
• Polarizability: 31.568933 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -3.71
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6