N-butyl-N-[(5-methylthiophen-2-yl)methyl]oxane-2-carboxamide

• ChemBase ID: 708638
• Molecular Formular: C16H25NO2S
• Molecular Mass: 295.4402
• Monoisotopic Mass: 295.16060005
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCCC)C1OCCCC1
• Canonical SMILES: CCCCN(C(=O)C1CCCCO1)Cc1ccc(s1)C
• InChI: InChI=1S/C16H25NO2S/c1-3-4-10-17(12-14-9-8-13(2)20-14)16(18)15-7-5-6-11-19-15/h8-9,15H,3-7,10-12H2,1-2H3
• InChIKey: FPUMJYHCNYNTDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-[(5-methylthiophen-2-yl)methyl]oxane-2-carboxamide
• IUPAC Traditional name: N-butyl-N-[(5-methylthiophen-2-yl)methyl]oxane-2-carboxamide
• Synonyms: N-butyl-N-[(5-methyl-2-thienyl)methyl]tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.97701
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.912379
• LogD (pH = 7.4): 3.912379
• Log P: 3.912379
• Molar Refractivity: 83.0324 cm^3
• Polarizability: 32.170986 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.85
• LOG S: -4.64
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6