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

• ChemBase ID: 367327
• Molecular Formular: C23H23N5O3S
• Molecular Mass: 449.52542
• Monoisotopic Mass: 449.15216062
• SMILES: n1(c(nc2c1c(C(=O)NCCc1sccc1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCc1cccs1)C)c1ccncc1
• InChI: InChI=1S/C23H23N5O3S/c1-28-21-18(23(30)25-10-7-17-4-3-11-32-17)12-16(26-20(29)14-31-2)13-19(21)27-22(28)15-5-8-24-9-6-15/h3-6,8-9,11-13H,7,10,14H2,1-2H3,(H,25,30)(H,26,29)
• InChIKey: HJBFEHIZMWKAJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.371433
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3184152
• LogD (pH = 7.4): 2.3537304
• Log P: 2.3541987
• Molar Refractivity: 134.4693 cm^3
• Polarizability: 47.95397 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: 2.56
• LOG S: -5.8
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7