methyl 3-{[(2-chlorophenyl)formamido]methyl}-5-(furan-2-amido)benzoate

• ChemBase ID: 621707
• Molecular Formular: C21H17ClN2O5
• Molecular Mass: 412.82308
• Monoisotopic Mass: 412.08259933
• SMILES: C(=O)(c1occc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1c(Cl)cccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccccc2Cl)cc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C21H17ClN2O5/c1-28-21(27)14-9-13(12-23-19(25)16-5-2-3-6-17(16)22)10-15(11-14)24-20(26)18-7-4-8-29-18/h2-11H,12H2,1H3,(H,23,25)(H,24,26)
• InChIKey: OJQUBYLWWXBOHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(2-chlorophenyl)formamido]methyl}-5-(furan-2-amido)benzoate
• IUPAC Traditional name: methyl 3-{[(2-chlorophenyl)formamido]methyl}-5-(furan-2-amido)benzoate
• Synonyms: methyl 3-{[(2-chlorobenzoyl)amino]methyl}-5-(2-furoylamino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.4470825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5316837
• LogD (pH = 7.4): 3.5313184
• Log P: 3.5316885
• Molar Refractivity: 109.4002 cm^3
• Polarizability: 40.45311 Å^3
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.03
• LOG S: -6.02
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 6