8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 453403
• Molecular Formular: C18H19ClN4O3
• Molecular Mass: 374.82146
• Monoisotopic Mass: 374.11456817
• SMILES: c1(c(noc1C)c1c(Cl)cccc1)C(=O)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1c(C)onc1c1ccccc1Cl
• InChI: InChI=1S/C18H19ClN4O3/c1-11-15(16(21-26-11)12-4-2-3-5-13(12)19)18(25)23-9-8-22-7-6-20-17(24)14(22)10-23/h2-5,14H,6-10H2,1H3,(H,20,24)
• InChIKey: KBOKWIDTDGTPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-{[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.949446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2094681
• LogD (pH = 7.4): 1.2541304
• Log P: 1.254733
• Molar Refractivity: 97.7204 cm^3
• Polarizability: 37.954678 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -3.66
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 2