N-(4-{[(prop-2-en-1-yl)(propan-2-yl)amino]methyl}phenyl)acetamide

• ChemBase ID: 510154
• Molecular Formular: C15H22N2O
• Molecular Mass: 246.34798
• Monoisotopic Mass: 246.17321333
• SMILES: N(Cc1ccc(NC(=O)C)cc1)(C(C)C)CC=C
• Canonical SMILES: C=CCN(C(C)C)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C15H22N2O/c1-5-10-17(12(2)3)11-14-6-8-15(9-7-14)16-13(4)18/h5-9,12H,1,10-11H2,2-4H3,(H,16,18)
• InChIKey: OZRFCAGUWGSFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(prop-2-en-1-yl)(propan-2-yl)amino]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[isopropyl(prop-2-en-1-yl)amino]methyl}phenyl)acetamide
• Synonyms: N-(4-{[allyl(isopropyl)amino]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5632416
• LogD (pH = 7.4): 1.011337
• Log P: 2.6569858
• Molar Refractivity: 77.7938 cm^3
• Polarizability: 29.403091 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.61
• LOG S: -3.22
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6