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

• ChemBase ID: 709802
• Molecular Formular: C22H23FN4O3S
• Molecular Mass: 442.5064232
• Monoisotopic Mass: 442.14748984
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)N1CCSCC1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCSCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H23FN4O3S/c1-30-13-20(28)25-17-10-18(22(29)26-6-8-31-9-7-26)21-19(11-17)24-14-27(21)12-15-2-4-16(23)5-3-15/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,25,28)
• InChIKey: NXHYUAGJRUHCNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-fluorophenyl)methyl]-7-(thiomorpholine-4-carbonyl)-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• IUPAC Traditional name: N-{1-[(4-fluorophenyl)methyl]-7-(thiomorpholine-4-carbonyl)-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• Synonyms: N-[1-(4-fluorobenzyl)-7-(4-thiomorpholinylcarbonyl)-1H-benzimidazol-5-yl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.37423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0105
• LogD (pH = 7.4): 2.072227
• Log P: 2.073095
• Molar Refractivity: 120.2425 cm^3
• Polarizability: 45.626366 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: 2.48
• LOG S: -5.17
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5