N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)oxane-4-carboxamide

• ChemBase ID: 336550
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: C(=O)(N(Cc1cc(OCC)ccc1)CC=C)C1CCOCC1
• Canonical SMILES: C=CCN(C(=O)C1CCOCC1)Cc1cccc(c1)OCC
• InChI: InChI=1S/C18H25NO3/c1-3-10-19(18(20)16-8-11-21-12-9-16)14-15-6-5-7-17(13-15)22-4-2/h3,5-7,13,16H,1,4,8-12,14H2,2H3
• InChIKey: OITHPHQKARUVBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)oxane-4-carboxamide
• IUPAC Traditional name: N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)oxane-4-carboxamide
• Synonyms: N-allyl-N-(3-ethoxybenzyl)tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 87.9971 cm^3
• Polarizability: 34.028236 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4929287
• LogD (pH = 7.4): 2.4929292
• Log P: 2.4929292

供应商提供(Chembridge)

• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0
• Log P: 1.82
• LOG S: -2.97