N-ethyl-N-(oxan-4-ylmethyl)-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase ID: 694523
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(CC1CCOCC1)CC
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(CC1CCOCC1)CC
• InChI: InChI=1S/C18H26N2O2/c1-3-11-19-17-8-6-5-7-16(17)18(21)20(4-2)14-15-9-12-22-13-10-15/h3,5-8,15,19H,1,4,9-14H2,2H3
• InChIKey: YMXQOLOFEYMZSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(oxan-4-ylmethyl)-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC Traditional name: N-ethyl-N-(oxan-4-ylmethyl)-2-(prop-2-en-1-ylamino)benzamide
• Synonyms: 2-(allylamino)-N-ethyl-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.932669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9033184
• LogD (pH = 7.4): 2.9038541
• Log P: 2.903861
• Molar Refractivity: 92.3284 cm^3
• Polarizability: 34.279 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.21
• LOG S: -3.29
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7