N-[(5-chlorothiophen-2-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase ID: 503428
• Molecular Formular: C12H16ClNO2S
• Molecular Mass: 273.77894
• Monoisotopic Mass: 273.05902744
• SMILES: C1(C(=O)NCc2sc(cc2)Cl)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C12H16ClNO2S/c1-16-8-12(5-2-6-12)11(15)14-7-9-3-4-10(13)17-9/h3-4H,2,5-8H2,1H3,(H,14,15)
• InChIKey: ISYNFESDOUPNBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-1-(methoxymethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.276703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7435174
• LogD (pH = 7.4): 2.7435174
• Log P: 2.7435174
• Molar Refractivity: 67.8569 cm^3
• Polarizability: 26.872742 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.64
• LOG S: -2.6
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5