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

• ChemBase ID: 861243
• Molecular Formular: C25H23FN4O3S
• Molecular Mass: 478.5385232
• Monoisotopic Mass: 478.14748984
• SMILES: c1(C(=O)N2Cc3c(scc3)CC2)c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCc2c(C1)ccs2)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H23FN4O3S/c1-33-14-23(31)28-19-10-20(25(32)29-8-6-22-17(13-29)7-9-34-22)24-21(11-19)27-15-30(24)12-16-2-4-18(26)5-3-16/h2-5,7,9-11,15H,6,8,12-14H2,1H3,(H,28,31)
• InChIKey: MSBJGIHMYOMFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.374148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.326994
• LogD (pH = 7.4): 3.3883176
• Log P: 3.3891795
• Molar Refractivity: 129.8049 cm^3
• Polarizability: 48.969986 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.7
• LOG S: -6.27
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5