N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase ID: 835044
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(CCC(c1ccccc1)O)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C20H24N2O2/c1-3-14-21-18-12-8-7-11-17(18)20(24)22(2)15-13-19(23)16-9-5-4-6-10-16/h3-12,19,21,23H,1,13-15H2,2H3
• InChIKey: DMXDRBTWJACTFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC Traditional name: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(prop-2-en-1-ylamino)benzamide
• Synonyms: 2-(allylamino)-N-(3-hydroxy-3-phenylpropyl)-N-methylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 2
• H Donor: 2
• Log P: 2.98
• LOG S: -4.11
• Polar Surface Area: 52.57 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.442646
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2788174
• LogD (pH = 7.4): 3.2793572
• Log P: 3.279364
• Molar Refractivity: 99.7268 cm^3
• Polarizability: 37.16749 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8