N-[2-(azepane-1-carbonyl)phenyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 840946
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(c1c(NC(=O)c2cc3nc([nH]c3cc2)C)cccc1)N1CCCCCC1
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)Nc1ccccc1C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H24N4O2/c1-15-23-19-11-10-16(14-20(19)24-15)21(27)25-18-9-5-4-8-17(18)22(28)26-12-6-2-3-7-13-26/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,23,24)(H,25,27)
• InChIKey: FYYDWPYVQARHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepane-1-carbonyl)phenyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(azepane-1-carbonyl)phenyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[2-(azepan-1-ylcarbonyl)phenyl]-2-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.008606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5200899
• LogD (pH = 7.4): 3.7141688
• Log P: 3.7173808
• Molar Refractivity: 110.5575 cm^3
• Polarizability: 42.172882 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.3
• LOG S: -4.76
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3