methyl 3-(3-methoxybenzamido)-5-{[2-(pyridin-2-ylsulfanyl)acetamido]methyl}benzoate

• ChemBase ID: 694469
• Molecular Formular: C24H23N3O5S
• Molecular Mass: 465.52152
• Monoisotopic Mass: 465.13584185
• SMILES: C(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)CSc1ncccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)Nc1cc(CNC(=O)CSc2ccccn2)cc(c1)C(=O)OC
• InChI: InChI=1S/C24H23N3O5S/c1-31-20-7-5-6-17(13-20)23(29)27-19-11-16(10-18(12-19)24(30)32-2)14-26-21(28)15-33-22-8-3-4-9-25-22/h3-13H,14-15H2,1-2H3,(H,26,28)(H,27,29)
• InChIKey: DLBIXDIDHPSMRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-methoxybenzamido)-5-{[2-(pyridin-2-ylsulfanyl)acetamido]methyl}benzoate
• IUPAC Traditional name: methyl 3-(3-methoxybenzamido)-5-{[2-(pyridin-2-ylsulfanyl)acetamido]methyl}benzoate
• Synonyms: methyl 3-[(3-methoxybenzoyl)amino]-5-({[(2-pyridinylthio)acetyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.36106
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2209466
• LogD (pH = 7.4): 3.2237542
• Log P: 3.2237945
• Molar Refractivity: 128.5592 cm^3
• Polarizability: 48.37872 Å^3
• Polar Surface Area: 106.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.1
• LOG S: -5.86
• Polar Surface Area: 106.62 Å^2
• Rotatable Bonds: 8