N-(1-hydroxybutan-2-yl)-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase ID: 860992
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(c1c(NCC=C)cccc1)NC(CO)CC
• Canonical SMILES: C=CCNc1ccccc1C(=O)NC(CO)CC
• InChI: InChI=1S/C14H20N2O2/c1-3-9-15-13-8-6-5-7-12(13)14(18)16-11(4-2)10-17/h3,5-8,11,15,17H,1,4,9-10H2,2H3,(H,16,18)
• InChIKey: OHOLDOFBUZIRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxybutan-2-yl)-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC Traditional name: N-(1-hydroxybutan-2-yl)-2-(prop-2-en-1-ylamino)benzamide
• Synonyms: 2-(allylamino)-N-[1-(hydroxymethyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.931967
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.15002
• LogD (pH = 7.4): 2.1505785
• Log P: 2.1505857
• Molar Refractivity: 74.6247 cm^3
• Polarizability: 27.567417 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.16
• LOG S: -2.85
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7