methyl 2-(4-acetamidophenyl)-5-methoxybenzoate

• ChemBase ID: 451067
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: c1(c(ccc(c1)OC)c1ccc(NC(=O)C)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)ccc1c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C17H17NO4/c1-11(19)18-13-6-4-12(5-7-13)15-9-8-14(21-2)10-16(15)17(20)22-3/h4-10H,1-3H3,(H,18,19)
• InChIKey: VZHMQJMOGWXSNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-acetamidophenyl)-5-methoxybenzoate
• IUPAC Traditional name: methyl 2-(4-acetamidophenyl)-5-methoxybenzoate
• Synonyms: methyl 4'-(acetylamino)-4-methoxybiphenyl-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.237358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7039874
• LogD (pH = 7.4): 2.7039871
• Log P: 2.7039874
• Molar Refractivity: 84.5457 cm^3
• Polarizability: 33.088055 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -3.61
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5