2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(2-hydroxyethyl)-N-methyl-2-phenylacetamide

• ChemBase ID: 669216
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N(CCO)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N(CCO)C)c1ccccc1
• InChI: InChI=1S/C19H27N3O4/c1-3-4-10-21-11-12-22(19(26)18(21)25)16(15-8-6-5-7-9-15)17(24)20(2)13-14-23/h5-9,16,23H,3-4,10-14H2,1-2H3
• InChIKey: OGGKMQGMQWRIOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(2-hydroxyethyl)-N-methyl-2-phenylacetamide
• IUPAC Traditional name: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(2-hydroxyethyl)-N-methyl-2-phenylacetamide
• Synonyms: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(2-hydroxyethyl)-N-methyl-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.53416175
• LogD (pH = 7.4): 0.53416175
• Log P: 0.53416175
• Molar Refractivity: 97.9248 cm^3
• Polarizability: 37.81277 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.27
• LOG S: -2.74
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 8