5-(2-methoxyacetamido)-1-methyl-N-(1-phenylcyclopropyl)-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 377868
• Molecular Formular: C26H25N5O3
• Molecular Mass: 455.5084
• Monoisotopic Mass: 455.19573969
• SMILES: n1(c(nc2c1c(C(=O)NC1(CC1)c1ccccc1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC1(CC1)c1ccccc1)C)c1ccncc1
• InChI: InChI=1S/C26H25N5O3/c1-31-23-20(25(33)30-26(10-11-26)18-6-4-3-5-7-18)14-19(28-22(32)16-34-2)15-21(23)29-24(31)17-8-12-27-13-9-17/h3-9,12-15H,10-11,16H2,1-2H3,(H,28,32)(H,30,33)
• InChIKey: YQRQNJNJIOEZNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.13
• LOG S: -5.78
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2

JChem

• Molar Refractivity: 139.8148 cm^3
• Polarizability: 50.414356 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.372096
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5066025
• LogD (pH = 7.4): 2.5415266
• Log P: 2.5419893