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

• ChemBase ID: 319155
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CCCCCCC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C19H27N3O3/c1-2-25-13-12-22-17-9-8-15(14-16(17)20-19(22)24)18(23)21-10-6-4-3-5-7-11-21/h8-9,14H,2-7,10-13H2,1H3,(H,20,24)
• InChIKey: FMJAVHWMEQWYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azocane-1-carbonyl)-1-(2-ethoxyethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-(azocane-1-carbonyl)-1-(2-ethoxyethyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 5-(azocan-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): 2.537737
• LogD (pH = 7.4): 2.5377352
• Log P: 2.5377371
• Molar Refractivity: 99.1186 cm^3
• Polarizability: 36.825672 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: 2.1
• LOG S: -3.71
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 5