2-(5-ethyl-1-benzofuran-3-yl)-1-(6-hydroxy-1,4-diazepan-1-yl)ethan-1-one

• ChemBase ID: 414875
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: c1(c2c(oc1)ccc(c2)CC)CC(=O)N1CC(O)CNCC1
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1CCNCC(C1)O
• InChI: InChI=1S/C17H22N2O3/c1-2-12-3-4-16-15(7-12)13(11-22-16)8-17(21)19-6-5-18-9-14(20)10-19/h3-4,7,11,14,18,20H,2,5-6,8-10H2,1H3
• InChIKey: UUHQCILUBMFHDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethyl-1-benzofuran-3-yl)-1-(6-hydroxy-1,4-diazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(5-ethyl-1-benzofuran-3-yl)-1-(6-hydroxy-1,4-diazepan-1-yl)ethanone
• Synonyms: 1-[(5-ethyl-1-benzofuran-3-yl)acetyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.506235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2431642
• LogD (pH = 7.4): 0.49035755
• Log P: 1.2022538
• Molar Refractivity: 84.1824 cm^3
• Polarizability: 33.82086 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -2.83
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 3