5-methyl-3-[3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 691404
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)N1CC(=O)N(CC1)C
• Canonical SMILES: Cc1ccc2c(c1)n(CCC(=O)N1CCN(C(=O)C1)C)c(=O)o2
• InChI: InChI=1S/C16H19N3O4/c1-11-3-4-13-12(9-11)19(16(22)23-13)6-5-14(20)18-8-7-17(2)15(21)10-18/h3-4,9H,5-8,10H2,1-2H3
• InChIKey: QBVFGWZAJGAJRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-[3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-methyl-3-[3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
• Synonyms: 5-methyl-3-[3-(4-methyl-3-oxo-1-piperazinyl)-3-oxopropyl]-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.49818
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.011387505
• LogD (pH = 7.4): 0.011387521
• Log P: 0.011387521
• Molar Refractivity: 82.5521 cm^3
• Polarizability: 31.563873 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.02
• LOG S: -0.06
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 3