methyl 3-{[2-(2-chloro-6-fluorophenyl)acetamido]methyl}-5-(furan-2-amido)benzoate

• ChemBase ID: 464863
• Molecular Formular: C22H18ClFN2O5
• Molecular Mass: 444.8401232
• Monoisotopic Mass: 444.08882759
• SMILES: C(=O)(c1occc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)Cc1c(F)cccc1Cl
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cc2c(F)cccc2Cl)cc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C22H18ClFN2O5/c1-30-22(29)14-8-13(9-15(10-14)26-21(28)19-6-3-7-31-19)12-25-20(27)11-16-17(23)4-2-5-18(16)24/h2-10H,11-12H2,1H3,(H,25,27)(H,26,28)
• InChIKey: ODHNACRYFBRBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[2-(2-chloro-6-fluorophenyl)acetamido]methyl}-5-(furan-2-amido)benzoate
• IUPAC Traditional name: methyl 3-{[2-(2-chloro-6-fluorophenyl)acetamido]methyl}-5-(furan-2-amido)benzoate
• Synonyms: methyl 3-({[(2-chloro-6-fluorophenyl)acetyl]amino}methyl)-5-(2-furoylamino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.445473
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.654551
• LogD (pH = 7.4): 3.6541843
• Log P: 3.6545558
• Molar Refractivity: 113.668 cm^3
• Polarizability: 42.22264 Å^3
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.23
• LOG S: -5.96
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 7