4-[(4-methoxy-3-methylphenyl)methyl]-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one

• ChemBase ID: 511861
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N1OCCCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N1CCCCO1
• InChI: InChI=1S/C19H27N3O4/c1-14-11-15(5-6-17(14)25-2)13-21-9-7-20-19(24)16(21)12-18(23)22-8-3-4-10-26-22/h5-6,11,16H,3-4,7-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: QYGOXLJCTKSZFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methoxy-3-methylphenyl)methyl]-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
• IUPAC Traditional name: 4-[(4-methoxy-3-methylphenyl)methyl]-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
• Synonyms: 4-(4-methoxy-3-methylbenzyl)-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.961206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.37493423
• LogD (pH = 7.4): 1.093708
• Log P: 1.1178467
• Molar Refractivity: 97.9757 cm^3
• Polarizability: 38.06867 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -1.2
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4