methyl 3-[(2,2-dimethylpropanamido)methyl]-5-(furan-2-amido)benzoate

• ChemBase ID: 632161
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: C(=O)(c1occc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C(C)(C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C(C)(C)C)cc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C19H22N2O5/c1-19(2,3)18(24)20-11-12-8-13(17(23)25-4)10-14(9-12)21-16(22)15-6-5-7-26-15/h5-10H,11H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: MHUVNYHAASSTEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2,2-dimethylpropanamido)methyl]-5-(furan-2-amido)benzoate
• IUPAC Traditional name: methyl 3-[(2,2-dimethylpropanamido)methyl]-5-(furan-2-amido)benzoate
• Synonyms: methyl 3-{[(2,2-dimethylpropanoyl)amino]methyl}-5-(2-furoylamino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.447453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8730009
• LogD (pH = 7.4): 2.8726358
• Log P: 2.8730056
• Molar Refractivity: 97.6273 cm^3
• Polarizability: 36.52794 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: 2.3
• LOG S: -4.42
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 6