4-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-3-ethylpiperazin-2-one

• ChemBase ID: 866183
• Molecular Formular: C17H19ClN2O3
• Molecular Mass: 334.79736
• Monoisotopic Mass: 334.10842016
• SMILES: N1(C(=O)Cc2c3c(oc2)cc(c(c3)Cl)C)C(C(=O)NCC1)CC
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C17H19ClN2O3/c1-3-14-17(22)19-4-5-20(14)16(21)7-11-9-23-15-6-10(2)13(18)8-12(11)15/h6,8-9,14H,3-5,7H2,1-2H3,(H,19,22)
• InChIKey: VIHMQHBIEGGVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-3-ethylpiperazin-2-one
• IUPAC Traditional name: 4-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-3-ethylpiperazin-2-one
• Synonyms: 4-[(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-3-ethylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.117961
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3424716
• LogD (pH = 7.4): 2.342471
• Log P: 2.3424716
• Molar Refractivity: 87.5207 cm^3
• Polarizability: 34.765247 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.26
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 3