N,1-dimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]azepane-2-carboxamide

• ChemBase ID: 719988
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C(=O)C1N(C)CCCCC1)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)C1CCCCCN1C)C
• InChI: InChI=1S/C18H26N4O/c1-13-8-9-14-15(11-13)20-17(19-14)12-22(3)18(23)16-7-5-4-6-10-21(16)2/h8-9,11,16H,4-7,10,12H2,1-3H3,(H,19,20)
• InChIKey: GPFNBRICWMRYTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]azepane-2-carboxamide
• IUPAC Traditional name: N,1-dimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]azepane-2-carboxamide
• Synonyms: N,1-dimethyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.739826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38802022
• LogD (pH = 7.4): 1.5643193
• Log P: 2.4127724
• Molar Refractivity: 92.0679 cm^3
• Polarizability: 36.84403 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -3.63
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3