N-(1-benzothiophen-5-ylmethyl)-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase ID: 492311
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: N1(OCCC1)CCC(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)ccs2)CCN1CCCO1
• InChI: InChI=1S/C15H18N2O2S/c18-15(4-7-17-6-1-8-19-17)16-11-12-2-3-14-13(10-12)5-9-20-14/h2-3,5,9-10H,1,4,6-8,11H2,(H,16,18)
• InChIKey: XKNMNULHIZFDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-5-ylmethyl)-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC Traditional name: N-(1-benzothiophen-5-ylmethyl)-3-(1,2-oxazolidin-2-yl)propanamide
• Synonyms: N-(1-benzothien-5-ylmethyl)-3-isoxazolidin-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.661531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4236805
• LogD (pH = 7.4): 1.4238939
• Log P: 1.4238967
• Molar Refractivity: 79.2923 cm^3
• Polarizability: 32.073288 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.34
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5