N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-methylazepane-2-carboxamide

• ChemBase ID: 794558
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CCn1c(CCNC(=O)C2CCCCCN2C)nc2c1cccc2
• InChI: InChI=1S/C19H28N4O/c1-3-23-16-10-7-6-9-15(16)21-18(23)12-13-20-19(24)17-11-5-4-8-14-22(17)2/h6-7,9-10,17H,3-5,8,11-14H2,1-2H3,(H,20,24)
• InChIKey: SVUWBIKWCZJWCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.751724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35663903
• LogD (pH = 7.4): 1.5311092
• Log P: 2.493172
• Molar Refractivity: 96.4747 cm^3
• Polarizability: 38.68879 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -3.99
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5