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

• ChemBase ID: 422724
• Molecular Formular: C26H26N2O5
• Molecular Mass: 446.49504
• Monoisotopic Mass: 446.18417194
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)Cc1c(C)cccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cc2ccccc2C)cc(c1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C26H26N2O5/c1-17-8-4-5-9-19(17)15-24(29)27-16-18-12-20(26(31)33-3)14-21(13-18)28-25(30)22-10-6-7-11-23(22)32-2/h4-14H,15-16H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: SHUJKCJVDYINQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.144381
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2033124
• LogD (pH = 7.4): 4.2033052
• Log P: 4.2033124
• Molar Refractivity: 127.7603 cm^3
• Polarizability: 47.962265 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: 3.69
• LOG S: -6.28
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 7