N-[2-(azepan-1-yl)ethyl]-2-(2,5-dioxoimidazolidin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase ID: 861317
• Molecular Formular: C16H28N4O3
• Molecular Mass: 324.41852
• Monoisotopic Mass: 324.21614078
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(CCN1CCCCCC1)C(C)C
• Canonical SMILES: CC(N(C(=O)CN1C(=O)CNC1=O)CCN1CCCCCC1)C
• InChI: InChI=1S/C16H28N4O3/c1-13(2)19(10-9-18-7-5-3-4-6-8-18)15(22)12-20-14(21)11-17-16(20)23/h13H,3-12H2,1-2H3,(H,17,23)
• InChIKey: SCHLFXOOMGTGFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)ethyl]-2-(2,5-dioxoimidazolidin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)ethyl]-2-(2,5-dioxoimidazolidin-1-yl)-N-isopropylacetamide
• Synonyms: N-(2-azepan-1-ylethyl)-2-(2,5-dioxoimidazolidin-1-yl)-N-isopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.253936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2342222
• LogD (pH = 7.4): -1.6524237
• Log P: -0.021189278
• Molar Refractivity: 87.5725 cm^3
• Polarizability: 33.9347 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.23
• LOG S: -3.08
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6