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

• ChemBase ID: 324647
• Molecular Formular: C26H27N5O4
• Molecular Mass: 473.52368
• Monoisotopic Mass: 473.20630437
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCCOc1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCCOc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C26H27N5O4/c1-34-17-24(32)30-20-14-22(26(33)28-11-13-35-21-8-5-10-27-16-21)25-23(15-20)29-18-31(25)12-9-19-6-3-2-4-7-19/h2-8,10,14-16,18H,9,11-13,17H2,1H3,(H,28,33)(H,30,32)
• InChIKey: UXAUSKGJZIHUOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.372178
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9212024
• LogD (pH = 7.4): 2.0586505
• Log P: 2.0605967
• Molar Refractivity: 132.9196 cm^3
• Polarizability: 51.072742 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.25
• LOG S: -5.34
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 10