4-(2,3-dihydro-1-benzofuran-5-carbonyl)-1-methylpiperazin-2-one

• ChemBase ID: 401117
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: N1(C(=O)c2cc3c(OCC3)cc2)CC(=O)N(CC1)C
• Canonical SMILES: O=C1CN(CCN1C)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C14H16N2O3/c1-15-5-6-16(9-13(15)17)14(18)11-2-3-12-10(8-11)4-7-19-12/h2-3,8H,4-7,9H2,1H3
• InChIKey: ZGZGVOXZUWBUFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1-benzofuran-5-carbonyl)-1-methylpiperazin-2-one
• IUPAC Traditional name: 4-(2,3-dihydro-1-benzofuran-5-carbonyl)-1-methylpiperazin-2-one
• Synonyms: 4-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-1-methyl-2-piperazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 0
• Log P: 1.63
• LOG S: -0.38
• Polar Surface Area: 49.85 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 18.485413
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1003233
• LogD (pH = 7.4): 0.100323364
• Log P: 0.100323364
• Molar Refractivity: 70.4338 cm^3
• Polarizability: 26.4355 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 1