N-methyl-2-{3-oxo-1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]piperazin-2-yl}acetamide

• ChemBase ID: 383624
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1N(CCNC1=O)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C16H20N4O4/c1-17-14(21)10-12-15(22)18-6-7-19(12)8-9-20-11-4-2-3-5-13(11)24-16(20)23/h2-5,12H,6-10H2,1H3,(H,17,21)(H,18,22)
• InChIKey: ZOWBYABYEZOZAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{3-oxo-1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-methyl-2-{3-oxo-1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-2-yl}acetamide
• Synonyms: N-methyl-2-{3-oxo-1-[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)ethyl]piperazin-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.2029185
• LogD (pH = 7.4): -0.7298573
• Log P: -0.71878517
• Molar Refractivity: 85.4819 cm^3
• Polarizability: 33.16731 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.6589575
• H Acceptors: 5
• H Donor: 2

供应商提供(Chembridge)

• Log P: -0.87
• LOG S: -2.19
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2