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

• ChemBase ID: 534828
• Molecular Formular: C24H25N5O4
• Molecular Mass: 447.4864
• Monoisotopic Mass: 447.19065431
• SMILES: c1(n(c2c(C(=O)NCCc3occc3)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCc1ccco1)CC)c1cccnc1
• InChI: InChI=1S/C24H25N5O4/c1-3-29-22-19(24(31)26-10-8-18-7-5-11-33-18)12-17(27-21(30)15-32-2)13-20(22)28-23(29)16-6-4-9-25-14-16/h4-7,9,11-14H,3,8,10,15H2,1-2H3,(H,26,31)(H,27,30)
• InChIKey: LXZDVIWPJYBVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.371319
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6032825
• LogD (pH = 7.4): 1.6293243
• Log P: 1.6296705
• Molar Refractivity: 134.7189 cm^3
• Polarizability: 48.01172 Å^3
• Polar Surface Area: 111.28 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: 2.62
• LOG S: -5.06
• Polar Surface Area: 111.28 Å^2
• Rotatable Bonds: 7