methyl 3-{[(3-methoxyphenyl)formamido]methyl}-5-[2-(thiophen-3-yl)acetamido]benzoate

• ChemBase ID: 332788
• Molecular Formular: C23H22N2O5S
• Molecular Mass: 438.49618
• Monoisotopic Mass: 438.12494281
• SMILES: C(=O)(NCc1cc(C(=O)OC)cc(NC(=O)Cc2cscc2)c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)NCc1cc(NC(=O)Cc2ccsc2)cc(c1)C(=O)OC
• InChI: InChI=1S/C23H22N2O5S/c1-29-20-5-3-4-17(12-20)22(27)24-13-16-8-18(23(28)30-2)11-19(9-16)25-21(26)10-15-6-7-31-14-15/h3-9,11-12,14H,10,13H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: MMEKAYCGOSVXKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(3-methoxyphenyl)formamido]methyl}-5-[2-(thiophen-3-yl)acetamido]benzoate
• IUPAC Traditional name: methyl 3-{[(3-methoxyphenyl)formamido]methyl}-5-[2-(thiophen-3-yl)acetamido]benzoate
• Synonyms: methyl 3-{[(3-methoxybenzoyl)amino]methyl}-5-[(3-thienylacetyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.454844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.470333
• LogD (pH = 7.4): 3.4703329
• Log P: 3.470333
• Molar Refractivity: 119.8249 cm^3
• Polarizability: 44.69087 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.67
• LOG S: -6.44
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 7