1-[5-(2-methoxypyridin-3-yl)thiophen-2-yl]-2-methylpropan-1-one

• ChemBase ID: 737384
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: c1(sc(cc1)C(=O)C(C)C)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1ccc(s1)C(=O)C(C)C
• InChI: InChI=1S/C14H15NO2S/c1-9(2)13(16)12-7-6-11(18-12)10-5-4-8-15-14(10)17-3/h4-9H,1-3H3
• InChIKey: COJOFQSHJOPGCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-methoxypyridin-3-yl)thiophen-2-yl]-2-methylpropan-1-one
• IUPAC Traditional name: 1-[5-(2-methoxypyridin-3-yl)thiophen-2-yl]-2-methylpropan-1-one
• Synonyms: 1-[5-(2-methoxypyridin-3-yl)-2-thienyl]-2-methylpropan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.01091
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.549975
• LogD (pH = 7.4): 3.5503376
• Log P: 3.550342
• Molar Refractivity: 72.0922 cm^3
• Polarizability: 28.999704 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.09
• LOG S: -3.75
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4