N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)pent-4-ynamide

• ChemBase ID: 508499
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: C(=O)(N(Cc1cc(OCC)ccc1)CC=C)CCC#C
• Canonical SMILES: C=CCN(C(=O)CCC#C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C17H21NO2/c1-4-7-11-17(19)18(12-5-2)14-15-9-8-10-16(13-15)20-6-3/h1,5,8-10,13H,2,6-7,11-12,14H2,3H3
• InChIKey: HVLQJVVYAJXNMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)pent-4-ynamide
• IUPAC Traditional name: N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)pent-4-ynamide
• Synonyms: N-allyl-N-(3-ethoxybenzyl)pent-4-ynamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.854442
• LogD (pH = 7.4): 2.854442
• Log P: 2.854442
• Molar Refractivity: 81.5369 cm^3
• Polarizability: 31.132914 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.77
• LOG S: -3.54
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 9