5-fluoro-N-(3-hydroxypropyl)-2-methoxy-N-[(5-methylthiophen-2-yl)methyl]benzamide

• ChemBase ID: 863685
• Molecular Formular: C17H20FNO3S
• Molecular Mass: 337.4090032
• Monoisotopic Mass: 337.11479273
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCCO)c(ccc(c1)F)OC
• Canonical SMILES: OCCCN(C(=O)c1cc(F)ccc1OC)Cc1ccc(s1)C
• InChI: InChI=1S/C17H20FNO3S/c1-12-4-6-14(23-12)11-19(8-3-9-20)17(21)15-10-13(18)5-7-16(15)22-2/h4-7,10,20H,3,8-9,11H2,1-2H3
• InChIKey: SKODRWGAQMNHRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N-(3-hydroxypropyl)-2-methoxy-N-[(5-methylthiophen-2-yl)methyl]benzamide
• IUPAC Traditional name: 5-fluoro-N-(3-hydroxypropyl)-2-methoxy-N-[(5-methylthiophen-2-yl)methyl]benzamide
• Synonyms: 5-fluoro-N-(3-hydroxypropyl)-2-methoxy-N-[(5-methyl-2-thienyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9324875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9093418
• LogD (pH = 7.4): 2.909342
• Log P: 2.909342
• Molar Refractivity: 89.3259 cm^3
• Polarizability: 33.3983 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.38
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7