methyl 3-{[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetamido]methyl}-5-(3-methoxybenzamido)benzoate

• ChemBase ID: 446173
• Molecular Formular: C23H25N5O5
• Molecular Mass: 451.4751
• Monoisotopic Mass: 451.18556893
• SMILES: n1(nc(nc1C)C)CC(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2cc(OC)ccc2)c1
• Canonical SMILES: COc1cccc(c1)C(=O)Nc1cc(CNC(=O)Cn2nc(nc2C)C)cc(c1)C(=O)OC
• InChI: InChI=1S/C23H25N5O5/c1-14-25-15(2)28(27-14)13-21(29)24-12-16-8-18(23(31)33-4)10-19(9-16)26-22(30)17-6-5-7-20(11-17)32-3/h5-11H,12-13H2,1-4H3,(H,24,29)(H,26,30)
• InChIKey: DGKNFSTWEODCKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetamido]methyl}-5-(3-methoxybenzamido)benzoate
• IUPAC Traditional name: methyl 3-{[2-(dimethyl-1,2,4-triazol-1-yl)acetamido]methyl}-5-(3-methoxybenzamido)benzoate
• Synonyms: methyl 3-({[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]amino}methyl)-5-[(3-methoxybenzoyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.359563
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0051768
• LogD (pH = 7.4): 2.0059664
• Log P: 2.005981
• Molar Refractivity: 134.6387 cm^3
• Polarizability: 45.7077 Å^3
• Polar Surface Area: 124.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.07
• LOG S: -5.43
• Polar Surface Area: 124.44 Å^2
• Rotatable Bonds: 7