methyl 2-{[7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-yl]formamido}acetate

• ChemBase ID: 328282
• Molecular Formular: C22H24N4O5
• Molecular Mass: 424.44976
• Monoisotopic Mass: 424.17466989
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NCC(=O)OC)c2)n(c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NCC(=O)OC
• InChI: InChI=1S/C22H24N4O5/c1-30-13-19(27)25-18-11-16(22(29)23-12-20(28)31-2)10-17-21(18)26(14-24-17)9-8-15-6-4-3-5-7-15/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,23,29)(H,25,27)
• InChIKey: NKQZKBVBNVYURX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-yl]formamido}acetate
• IUPAC Traditional name: methyl 2-{[7-(2-methoxyacetamido)-1-(2-phenylethyl)-1,3-benzodiazol-5-yl]formamido}acetate
• Synonyms: methyl N-{[7-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazol-5-yl]carbonyl}glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.525225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1736795
• LogD (pH = 7.4): 1.256862
• Log P: 1.2580969
• Molar Refractivity: 115.378 cm^3
• Polarizability: 44.3243 Å^3
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.25
• LOG S: -4.8
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 8