5-methyl-3-(3-oxo-3-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}propyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 366733
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)CCn1c(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C18H22N4O4/c1-12-2-3-15-13(10-12)22(18(25)26-15)6-4-16(23)21-9-8-20-7-5-19-17(24)14(20)11-21/h2-3,10,14H,4-9,11H2,1H3,(H,19,24)
• InChIKey: UZBIFLDIJDCCSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-(3-oxo-3-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}propyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-methyl-3-(3-oxo-3-{9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}propyl)-1,3-benzoxazol-2-one
• Synonyms: 8-[3-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)propanoyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.563084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24647844
• LogD (pH = 7.4): -0.15452163
• Log P: -0.15321268
• Molar Refractivity: 93.4508 cm^3
• Polarizability: 36.039673 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -2.93
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 3