2-methyl-2-{4-[(1E)-pent-1-en-1-yl]phenyl}propanamide

• ChemBase ID: 513361
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: C(C(=O)N)(c1ccc(/C=C/CCC)cc1)(C)C
• Canonical SMILES: CCC/C=C/c1ccc(cc1)C(C(=O)N)(C)C
• InChI: InChI=1S/C15H21NO/c1-4-5-6-7-12-8-10-13(11-9-12)15(2,3)14(16)17/h6-11H,4-5H2,1-3H3,(H2,16,17)/b7-6+
• InChIKey: JKEKYELHEPDGDF-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-{4-[(1E)-pent-1-en-1-yl]phenyl}propanamide
• IUPAC Traditional name: 2-methyl-2-{4-[(1E)-pent-1-en-1-yl]phenyl}propanamide
• Synonyms: 2-methyl-2-{4-[(1E)-pent-1-en-1-yl]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.368446
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9155264
• LogD (pH = 7.4): 3.9155264
• Log P: 3.9155264
• Molar Refractivity: 72.8251 cm^3
• Polarizability: 27.969759 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.21
• LOG S: -3.63
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 5