N-(1H-imidazol-2-ylmethyl)-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase ID: 694096
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: c1(C(=O)NCc2ncc[nH]2)c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C14H16N4O/c1-2-7-15-12-6-4-3-5-11(12)14(19)18-10-13-16-8-9-17-13/h2-6,8-9,15H,1,7,10H2,(H,16,17)(H,18,19)
• InChIKey: CRLPNKNBHBKMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-2-(prop-2-en-1-ylamino)benzamide
• Synonyms: 2-(allylamino)-N-(1H-imidazol-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6121645
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9469013
• LogD (pH = 7.4): 1.5557296
• Log P: 1.5807596
• Molar Refractivity: 76.284 cm^3
• Polarizability: 27.831137 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.68
• LOG S: -2.5
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6