methyl 3-[(2-ethylbutanamido)methyl]-5-[3-(trifluoromethyl)benzamido]benzoate

• ChemBase ID: 346970
• Molecular Formular: C23H25F3N2O4
• Molecular Mass: 450.4508096
• Monoisotopic Mass: 450.17664195
• SMILES: C(c1cc(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)C(CC)CC)ccc1)(F)(F)F
• Canonical SMILES: CCC(C(=O)NCc1cc(NC(=O)c2cccc(c2)C(F)(F)F)cc(c1)C(=O)OC)CC
• InChI: InChI=1S/C23H25F3N2O4/c1-4-15(5-2)20(29)27-13-14-9-17(22(31)32-3)12-19(10-14)28-21(30)16-7-6-8-18(11-16)23(24,25)26/h6-12,15H,4-5,13H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: LNGVVVAHUQWLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-ethylbutanamido)methyl]-5-[3-(trifluoromethyl)benzamido]benzoate
• IUPAC Traditional name: methyl 3-[(2-ethylbutanamido)methyl]-5-[3-(trifluoromethyl)benzamido]benzoate
• Synonyms: methyl 3-{[(2-ethylbutanoyl)amino]methyl}-5-{[3-(trifluoromethyl)benzoyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.314621
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.0237303
• LogD (pH = 7.4): 5.0237255
• Log P: 5.0237308
• Molar Refractivity: 115.9111 cm^3
• Polarizability: 42.54253 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.78
• LOG S: -6.97
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6