methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]methyl}benzoate

• ChemBase ID: 481272
• Molecular Formular: C23H21ClN4O5
• Molecular Mass: 468.88964
• Monoisotopic Mass: 468.12004747
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)c2nonc2C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1nonc1C)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H21ClN4O5/c1-13-19(28-33-27-13)20(29)25-12-14-9-15(21(30)32-2)11-18(10-14)26-22(31)23(7-8-23)16-3-5-17(24)6-4-16/h3-6,9-11H,7-8,12H2,1-2H3,(H,25,29)(H,26,31)
• InChIKey: MXZRSKMKRIYJJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.623787
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1929474
• LogD (pH = 7.4): 3.1929245
• Log P: 3.1929476
• Molar Refractivity: 122.9241 cm^3
• Polarizability: 45.31974 Å^3
• Polar Surface Area: 123.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.18
• LOG S: -7.01
• Polar Surface Area: 123.42 Å^2
• Rotatable Bonds: 7