5-[(1-benzothiophen-5-ylformamido)methyl]-N-methylfuran-2-carboxamide

• ChemBase ID: 858644
• Molecular Formular: C16H14N2O3S
• Molecular Mass: 314.35896
• Monoisotopic Mass: 314.07251332
• SMILES: c1(oc(cc1)CNC(=O)c1cc2c(scc2)cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C16H14N2O3S/c1-17-16(20)13-4-3-12(21-13)9-18-15(19)11-2-5-14-10(8-11)6-7-22-14/h2-8H,9H2,1H3,(H,17,20)(H,18,19)
• InChIKey: WIMQNICKWGBBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1-benzothiophen-5-ylformamido)methyl]-N-methylfuran-2-carboxamide
• IUPAC Traditional name: 5-[(1-benzothiophen-5-ylformamido)methyl]-N-methylfuran-2-carboxamide
• Synonyms: 5-{[(1-benzothien-5-ylcarbonyl)amino]methyl}-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.750484
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7026241
• LogD (pH = 7.4): 1.7026241
• Log P: 1.7026242
• Molar Refractivity: 84.2293 cm^3
• Polarizability: 32.317986 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.01
• LOG S: -4.06
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 4