methyl 3-({[4-(1H-imidazol-1-yl)phenyl]formamido}methyl)-5-(3-methoxybenzamido)benzoate

• ChemBase ID: 612416
• Molecular Formular: C27H24N4O5
• Molecular Mass: 484.50326
• Monoisotopic Mass: 484.17466989
• SMILES: C(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1ccc(n2cncc2)cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)Nc1cc(CNC(=O)c2ccc(cc2)n2ccnc2)cc(c1)C(=O)OC
• InChI: InChI=1S/C27H24N4O5/c1-35-24-5-3-4-20(15-24)26(33)30-22-13-18(12-21(14-22)27(34)36-2)16-29-25(32)19-6-8-23(9-7-19)31-11-10-28-17-31/h3-15,17H,16H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: UBVJKOFYDGKURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({[4-(1H-imidazol-1-yl)phenyl]formamido}methyl)-5-(3-methoxybenzamido)benzoate
• IUPAC Traditional name: methyl 3-({[4-(imidazol-1-yl)phenyl]formamido}methyl)-5-(3-methoxybenzamido)benzoate
• Synonyms: methyl 3-({[4-(1H-imidazol-1-yl)benzoyl]amino}methyl)-5-[(3-methoxybenzoyl)amino]benzoate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 2
• Log P: 3.83
• LOG S: -7.07
• Polar Surface Area: 111.55 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.364741
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9975522
• LogD (pH = 7.4): 3.440337
• Log P: 3.4728904
• Molar Refractivity: 146.6161 cm^3
• Polarizability: 51.227917 Å^3
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 9