5-(azepane-1-carbonyl)-1-(2-ethoxyethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 698442
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CCCCCC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C18H25N3O3/c1-2-24-12-11-21-16-8-7-14(13-15(16)19-18(21)23)17(22)20-9-5-3-4-6-10-20/h7-8,13H,2-6,9-12H2,1H3,(H,19,23)
• InChIKey: YLOPKNUNAXFLFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-carbonyl)-1-(2-ethoxyethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-(azepane-1-carbonyl)-1-(2-ethoxyethyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 5-(azepan-1-ylcarbonyl)-1-(2-ethoxyethyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0931683
• LogD (pH = 7.4): 2.0931666
• Log P: 2.0931685
• Molar Refractivity: 94.5176 cm^3
• Polarizability: 34.989193 Å^3
• Polar Surface Area: 61.88 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: 1.53
• LOG S: -3.18
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 5