2-cyclobutyl-N-[(2,5-dimethoxyphenyl)methyl]-5-(2-methoxyacetamido)-1-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 327089
• Molecular Formular: C25H30N4O5
• Molecular Mass: 466.5295
• Monoisotopic Mass: 466.22162008
• SMILES: n1(c(nc2c1c(C(=O)NCc1c(ccc(c1)OC)OC)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1cc(OC)ccc1OC)C)C1CCC1
• InChI: InChI=1S/C25H30N4O5/c1-29-23-19(25(31)26-13-16-10-18(33-3)8-9-21(16)34-4)11-17(27-22(30)14-32-2)12-20(23)28-24(29)15-6-5-7-15/h8-12,15H,5-7,13-14H2,1-4H3,(H,26,31)(H,27,30)
• InChIKey: HFKFKQCMQXBMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutyl-N-[(2,5-dimethoxyphenyl)methyl]-5-(2-methoxyacetamido)-1-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 2-cyclobutyl-N-[(2,5-dimethoxyphenyl)methyl]-6-(2-methoxyacetamido)-3-methyl-1,3-benzodiazole-4-carboxamide
• Synonyms: 2-cyclobutyl-N-(2,5-dimethoxybenzyl)-5-[(methoxyacetyl)amino]-1-methyl-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.371537
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2382576
• LogD (pH = 7.4): 2.3755467
• Log P: 2.3776455
• Molar Refractivity: 129.1366 cm^3
• Polarizability: 49.69145 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.4
• LOG S: -5.85
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 6