methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-[(1,2,5-thiadiazol-3-ylformamido)methyl]benzoate

• ChemBase ID: 723076
• Molecular Formular: C22H19ClN4O4S
• Molecular Mass: 470.92866
• Monoisotopic Mass: 470.08155379
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)c2nsnc2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1cnsn1)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H19ClN4O4S/c1-31-20(29)14-8-13(11-24-19(28)18-12-25-32-27-18)9-17(10-14)26-21(30)22(6-7-22)15-2-4-16(23)5-3-15/h2-5,8-10,12H,6-7,11H2,1H3,(H,24,28)(H,26,30)
• InChIKey: BWTJDZYOTWGFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-[(1,2,5-thiadiazol-3-ylformamido)methyl]benzoate
• IUPAC Traditional name: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-[(1,2,5-thiadiazol-3-ylformamido)methyl]benzoate
• Synonyms: methyl 3-({[1-(4-chlorophenyl)cyclopropyl]carbonyl}amino)-5-{[(1,2,5-thiadiazol-3-ylcarbonyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.47655
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8551834
• LogD (pH = 7.4): 3.8551514
• Log P: 3.8551838
• Molar Refractivity: 122.7382 cm^3
• Polarizability: 45.383537 Å^3
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.31
• LOG S: -7.14
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 7