2-cyclobutyl-5-(2-methoxyacetamido)-N,1-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 586470
• Molecular Formular: C26H28N6O4
• Molecular Mass: 488.53832
• Monoisotopic Mass: 488.21720341
• SMILES: n1(c(nc2c1c(C(=O)N(Cc1nc(no1)c1ccccc1)C)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1onc(n1)c1ccccc1)C)C)C1CCC1
• InChI: InChI=1S/C26H28N6O4/c1-31(14-22-29-24(30-36-22)16-8-5-4-6-9-16)26(34)19-12-18(27-21(33)15-35-3)13-20-23(19)32(2)25(28-20)17-10-7-11-17/h4-6,8-9,12-13,17H,7,10-11,14-15H2,1-3H3,(H,27,33)
• InChIKey: AFRNEJLJSHIRNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.373768
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1612165
• LogD (pH = 7.4): 3.294086
• Log P: 3.2961025
• Molar Refractivity: 146.4611 cm^3
• Polarizability: 51.88469 Å^3
• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.58
• LOG S: -6.01
• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 7