N-[1-ethyl-2-(2-fluorophenyl)-7-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase ID: 492054
• Molecular Formular: C25H23FN4O2S
• Molecular Mass: 462.5391232
• Monoisotopic Mass: 462.15257522
• SMILES: c1(n(c2c(C(=O)N3Cc4c(scc4)CC3)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)N1CCc2c(C1)ccs2)c1ccccc1F
• InChI: InChI=1S/C25H23FN4O2S/c1-3-30-23-19(25(32)29-10-8-22-16(14-29)9-11-33-22)12-17(27-15(2)31)13-21(23)28-24(30)18-6-4-5-7-20(18)26/h4-7,9,11-13H,3,8,10,14H2,1-2H3,(H,27,31)
• InChIKey: KKVITIJMXZKQQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-ethyl-2-(2-fluorophenyl)-7-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC Traditional name: N-[1-ethyl-2-(2-fluorophenyl)-7-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-benzodiazol-5-yl]acetamide
• Synonyms: N-[7-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1-ethyl-2-(2-fluorophenyl)-1H-benzimidazol-5-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.590926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.211623
• LogD (pH = 7.4): 4.220294
• Log P: 4.220406
• Molar Refractivity: 138.5891 cm^3
• Polarizability: 48.926414 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.91
• LOG S: -6.84
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3