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

• ChemBase ID: 387420
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NCCc3occc3)c2)n(c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NCCc1ccco1
• InChI: InChI=1S/C25H26N4O4/c1-32-16-23(30)28-22-15-19(25(31)26-11-9-20-8-5-13-33-20)14-21-24(22)29(17-27-21)12-10-18-6-3-2-4-7-18/h2-8,13-15,17H,9-12,16H2,1H3,(H,26,31)(H,28,30)
• InChIKey: QEXGXYSWGUMTAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5254755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3932898
• LogD (pH = 7.4): 2.477645
• Log P: 2.478899
• Molar Refractivity: 126.3932 cm^3
• Polarizability: 48.15567 Å^3
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.52
• LOG S: -5.52
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 9