5-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 494652
• Molecular Formular: C16H18N4O5
• Molecular Mass: 346.33792
• Monoisotopic Mass: 346.1277197
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C16H18N4O5/c1-25-11-4-2-3-10(7-11)20-6-5-19(9-14(20)22)13(21)8-12-15(23)18-16(24)17-12/h2-4,7,12H,5-6,8-9H2,1H3,(H2,17,18,23,24)
• InChIKey: YAJQSHOUZSEVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 5-{2-[4-(3-methoxyphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.624671
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4357358
• LogD (pH = 7.4): -1.4382552
• Log P: -1.4357035
• Molar Refractivity: 85.163 cm^3
• Polarizability: 32.937855 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.01
• LOG S: -2.17
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 4