3-{2-[2-(furan-2-yl)azepan-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione

• ChemBase ID: 480206
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1C(c2occc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C16H21N3O4/c20-14-7-8-17-16(22)19(14)11-15(21)18-9-3-1-2-5-12(18)13-6-4-10-23-13/h4,6,10,12H,1-3,5,7-9,11H2,(H,17,22)
• InChIKey: PZEFNYFWFNLTJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(furan-2-yl)azepan-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 3-{2-[2-(furan-2-yl)azepan-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• Synonyms: 3-{2-[2-(2-furyl)azepan-1-yl]-2-oxoethyl}dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.191512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26828277
• LogD (pH = 7.4): 0.2682821
• Log P: 0.2682828
• Molar Refractivity: 81.7591 cm^3
• Polarizability: 31.55072 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.09
• LOG S: -2.76
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 3