1-(6-hydroxy-1,4-oxazepan-4-yl)-2-methyl-2-(1H-pyrrol-1-yl)propan-1-one

• ChemBase ID: 663053
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: C(=O)(N1CC(O)COCC1)C(n1cccc1)(C)C
• Canonical SMILES: OC1COCCN(C1)C(=O)C(n1cccc1)(C)C
• InChI: InChI=1S/C13H20N2O3/c1-13(2,15-5-3-4-6-15)12(17)14-7-8-18-10-11(16)9-14/h3-6,11,16H,7-10H2,1-2H3
• InChIKey: NLPXEMVPWTYECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-methyl-2-(1H-pyrrol-1-yl)propan-1-one
• IUPAC Traditional name: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-methyl-2-(pyrrol-1-yl)propan-1-one
• Synonyms: 4-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5478935
• LogD (pH = 7.4): 0.54789346
• Log P: 0.5478936
• Molar Refractivity: 67.6579 cm^3
• Polarizability: 26.42375 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.39
• LOG S: -1.37
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2