methyl 3-[(2,3-dihydro-1-benzofuran-2-ylformamido)methyl]-5-[3-(trifluoromethyl)benzamido]benzoate

• ChemBase ID: 649213
• Molecular Formular: C26H21F3N2O5
• Molecular Mass: 498.4505496
• Monoisotopic Mass: 498.14025644
• SMILES: C(c1cc(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)C2Oc3c(C2)cccc3)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2Cc3c(O2)cccc3)cc(c1)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H21F3N2O5/c1-35-25(34)18-9-15(14-30-24(33)22-13-16-5-2-3-8-21(16)36-22)10-20(12-18)31-23(32)17-6-4-7-19(11-17)26(27,28)29/h2-12,22H,13-14H2,1H3,(H,30,33)(H,31,32)
• InChIKey: LIMKLAQVJXZHPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2,3-dihydro-1-benzofuran-2-ylformamido)methyl]-5-[3-(trifluoromethyl)benzamido]benzoate
• IUPAC Traditional name: methyl 3-[(2,3-dihydro-1-benzofuran-2-ylformamido)methyl]-5-[3-(trifluoromethyl)benzamido]benzoate
• Synonyms: methyl 3-{[(2,3-dihydro-1-benzofuran-2-ylcarbonyl)amino]methyl}-5-{[3-(trifluoromethyl)benzoyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.27813
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.6598196
• LogD (pH = 7.4): 4.659814
• Log P: 4.6598196
• Molar Refractivity: 126.5247 cm^3
• Polarizability: 46.573223 Å^3
• Polar Surface Area: 93.73 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: 4.52
• LOG S: -7.25
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 6