methyl 2-{[5-acetamido-1-ethyl-2-(2-fluorophenyl)-1H-1,3-benzodiazol-7-yl]formamido}-4-(methylsulfanyl)butanoate

• ChemBase ID: 844442
• Molecular Formular: C24H27FN4O4S
• Molecular Mass: 486.5589832
• Monoisotopic Mass: 486.17370458
• SMILES: c1(n(c2c(C(=O)NC(C(=O)OC)CCSC)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1cc(NC(=O)C)cc2c1n(CC)c(n2)c1ccccc1F
• InChI: InChI=1S/C24H27FN4O4S/c1-5-29-21-17(23(31)28-19(10-11-34-4)24(32)33-3)12-15(26-14(2)30)13-20(21)27-22(29)16-8-6-7-9-18(16)25/h6-9,12-13,19H,5,10-11H2,1-4H3,(H,26,30)(H,28,31)
• InChIKey: MTIUOSSLDNFIIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[5-acetamido-1-ethyl-2-(2-fluorophenyl)-1H-1,3-benzodiazol-7-yl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl 2-{[6-acetamido-3-ethyl-2-(2-fluorophenyl)-1,3-benzodiazol-4-yl]formamido}-4-(methylsulfanyl)butanoate
• Synonyms: methyl N-{[5-(acetylamino)-1-ethyl-2-(2-fluorophenyl)-1H-benzimidazol-7-yl]carbonyl}methioninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.55345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.15452
• LogD (pH = 7.4): 3.1634417
• Log P: 3.1635568
• Molar Refractivity: 141.2062 cm^3
• Polarizability: 50.78144 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.95
• LOG S: -7.29
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7