7-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase ID: 554638
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)C1CCC(=O)NC(=O)N1
• InChI: InChI=1S/C18H24N4O4/c1-2-26-15-6-4-3-5-14(15)21-9-11-22(12-10-21)17(24)13-7-8-16(23)20-18(25)19-13/h3-6,13H,2,7-12H2,1H3,(H2,19,20,23,25)
• InChIKey: OOOZOSMCFCRGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-diazepane-2,4-dione
• IUPAC Traditional name: 7-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-diazepane-2,4-dione
• Synonyms: 7-{[4-(2-ethoxyphenyl)piperazin-1-yl]carbonyl}-1,3-diazepane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.482578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3429592
• LogD (pH = 7.4): 0.3431408
• Log P: 0.34317908
• Molar Refractivity: 95.7064 cm^3
• Polarizability: 36.478615 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -2.41
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4