N-[2-(1H-1,3-benzodiazole-1-carbonyl)phenyl]-2-(4-methoxyphenoxy)acetamide

• ChemBase ID: 852294
• Molecular Formular: C23H19N3O4
• Molecular Mass: 401.41466
• Monoisotopic Mass: 401.1375561
• SMILES: n1(C(=O)c2c(NC(=O)COc3ccc(cc3)OC)cccc2)cnc2c1cccc2
• Canonical SMILES: COc1ccc(cc1)OCC(=O)Nc1ccccc1C(=O)n1cnc2c1cccc2
• InChI: InChI=1S/C23H19N3O4/c1-29-16-10-12-17(13-11-16)30-14-22(27)25-19-7-3-2-6-18(19)23(28)26-15-24-20-8-4-5-9-21(20)26/h2-13,15H,14H2,1H3,(H,25,27)
• InChIKey: XTGPBVCJCPUEGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazole-1-carbonyl)phenyl]-2-(4-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-[2-(1,3-benzodiazole-1-carbonyl)phenyl]-2-(4-methoxyphenoxy)acetamide
• Synonyms: N-[2-(1H-benzimidazol-1-ylcarbonyl)phenyl]-2-(4-methoxyphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.63993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.030364
• LogD (pH = 7.4): 3.0304055
• Log P: 3.0304303
• Molar Refractivity: 112.1976 cm^3
• Polarizability: 43.779446 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.16
• LOG S: -4.83
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 6