N-(1-phenylbutyl)thiophene-3-carboxamide

• ChemBase ID: 792461
• Molecular Formular: C15H17NOS
• Molecular Mass: 259.36658
• Monoisotopic Mass: 259.10308517
• SMILES: c1(C(=O)NC(c2ccccc2)CCC)cscc1
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)c1cscc1
• InChI: InChI=1S/C15H17NOS/c1-2-6-14(12-7-4-3-5-8-12)16-15(17)13-9-10-18-11-13/h3-5,7-11,14H,2,6H2,1H3,(H,16,17)
• InChIKey: SQSOOPUGUINCTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenylbutyl)thiophene-3-carboxamide
• IUPAC Traditional name: N-(1-phenylbutyl)thiophene-3-carboxamide
• Synonyms: N-(1-phenylbutyl)-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.041203
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9361432
• LogD (pH = 7.4): 3.9361434
• Log P: 3.9361434
• Molar Refractivity: 75.2953 cm^3
• Polarizability: 28.77737 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.03
• LOG S: -4.31
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3