2-methyl-N-(4-pentanamidophenyl)-1H-1,3-benzodiazole-4-carboxamide

• ChemBase ID: 745698
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c12c(C(=O)Nc3ccc(NC(=O)CCCC)cc3)cccc2[nH]c(n1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C20H22N4O2/c1-3-4-8-18(25)23-14-9-11-15(12-10-14)24-20(26)16-6-5-7-17-19(16)22-13(2)21-17/h5-7,9-12H,3-4,8H2,1-2H3,(H,21,22)(H,23,25)(H,24,26)
• InChIKey: JWTOXLYVQDJERI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(4-pentanamidophenyl)-1H-1,3-benzodiazole-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-(4-pentanamidophenyl)-1H-1,3-benzodiazole-4-carboxamide
• Synonyms: 2-methyl-N-[4-(pentanoylamino)phenyl]-1H-benzimidazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.222063
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1478722
• LogD (pH = 7.4): 3.299421
• Log P: 3.301837
• Molar Refractivity: 103.6346 cm^3
• Polarizability: 39.43002 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.52
• LOG S: -4.76
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6