1-{4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 371240
• Molecular Formular: C15H21NOS
• Molecular Mass: 263.39834
• Monoisotopic Mass: 263.1343853
• SMILES: c1(scc(c1)CN1C(C=CC1)CCCC)C(=O)C
• Canonical SMILES: CCCCC1C=CCN1Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H21NOS/c1-3-4-6-14-7-5-8-16(14)10-13-9-15(12(2)17)18-11-13/h5,7,9,11,14H,3-4,6,8,10H2,1-2H3
• InChIKey: BVPVXKCRPDQWJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(2-butyl-2,5-dihydropyrrol-1-yl)methyl]thiophen-2-yl}ethanone
• Synonyms: 1-{4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-2-thienyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913732
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5781349
• LogD (pH = 7.4): 3.2152984
• Log P: 3.569097
• Molar Refractivity: 78.3878 cm^3
• Polarizability: 29.857117 Å^3
• Polar Surface Area: 20.31 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: 3.17
• LOG S: -2.82
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6