N-[2-(4-chlorophenyl)ethyl]-5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 412725
• Molecular Formular: C25H24ClN5O3
• Molecular Mass: 477.94276
• Monoisotopic Mass: 477.15676733
• SMILES: n1(c(nc2c1c(C(=O)NCCc1ccc(Cl)cc1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCc1ccc(cc1)Cl)C)c1ccncc1
• InChI: InChI=1S/C25H24ClN5O3/c1-31-23-20(25(33)28-12-7-16-3-5-18(26)6-4-16)13-19(29-22(32)15-34-2)14-21(23)30-24(31)17-8-10-27-11-9-17/h3-6,8-11,13-14H,7,12,15H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: VBKCTSYBHZWAHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)ethyl]-5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)ethyl]-6-(2-methoxyacetamido)-3-methyl-2-(pyridin-4-yl)-1,3-benzodiazole-4-carboxamide
• Synonyms: N-[2-(4-chlorophenyl)ethyl]-5-[(methoxyacetyl)amino]-1-methyl-2-(4-pyridinyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.371435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0095775
• LogD (pH = 7.4): 3.0448937
• Log P: 3.045362
• Molar Refractivity: 142.2738 cm^3
• Polarizability: 51.162704 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.63
• LOG S: -6.55
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7