5-acetyl-N-[(3-methyloxetan-3-yl)methyl]thiophene-2-carboxamide

• ChemBase ID: 543115
• Molecular Formular: C12H15NO3S
• Molecular Mass: 253.3174
• Monoisotopic Mass: 253.07726435
• SMILES: s1c(C(=O)NCC2(COC2)C)ccc1C(=O)C
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)NCC1(C)COC1
• InChI: InChI=1S/C12H15NO3S/c1-8(14)9-3-4-10(17-9)11(15)13-5-12(2)6-16-7-12/h3-4H,5-7H2,1-2H3,(H,13,15)
• InChIKey: WYDAZAXTCOIHFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[(3-methyloxetan-3-yl)methyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[(3-methyloxetan-3-yl)methyl]thiophene-2-carboxamide
• Synonyms: 5-acetyl-N-[(3-methyloxetan-3-yl)methyl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.277819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87299573
• LogD (pH = 7.4): 0.87299526
• Log P: 0.8729958
• Molar Refractivity: 65.2915 cm^3
• Polarizability: 24.827042 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.44
• LOG S: -1.42
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4