3-acetamido-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylthiophene-2-carboxamide

• ChemBase ID: 832779
• Molecular Formular: C14H20N2O3S
• Molecular Mass: 296.3852
• Monoisotopic Mass: 296.11946351
• SMILES: c1(C(=O)N(CC2(CO)CCC2)C)c(NC(=O)C)ccs1
• Canonical SMILES: OCC1(CCC1)CN(C(=O)c1sccc1NC(=O)C)C
• InChI: InChI=1S/C14H20N2O3S/c1-10(18)15-11-4-7-20-12(11)13(19)16(2)8-14(9-17)5-3-6-14/h4,7,17H,3,5-6,8-9H2,1-2H3,(H,15,18)
• InChIKey: KIGGUFUWGPXDQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylthiophene-2-carboxamide
• IUPAC Traditional name: 3-acetamido-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylthiophene-2-carboxamide
• Synonyms: 3-(acetylamino)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylthiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.076301
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3942055
• LogD (pH = 7.4): 1.3941969
• Log P: 1.3942056
• Molar Refractivity: 79.3985 cm^3
• Polarizability: 29.563425 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.03
• LOG S: -2.24
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5