1-butyl-4-[2-(1,4-oxazepan-4-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione

• ChemBase ID: 498699
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1CCCOCC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1CCOCCC1)c1ccccc1
• InChI: InChI=1S/C21H29N3O4/c1-2-3-10-22-12-13-24(21(27)20(22)26)18(17-8-5-4-6-9-17)19(25)23-11-7-15-28-16-14-23/h4-6,8-9,18H,2-3,7,10-16H2,1H3
• InChIKey: WNSIYZFYWFGBQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-[2-(1,4-oxazepan-4-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione
• IUPAC Traditional name: 1-butyl-4-[2-(1,4-oxazepan-4-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione
• Synonyms: 1-butyl-4-[2-(1,4-oxazepan-4-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0657231
• LogD (pH = 7.4): 1.0657231
• Log P: 1.0657231
• Molar Refractivity: 105.5724 cm^3
• Polarizability: 40.834476 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.15
• LOG S: -3.85
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 6