N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-cyclopropylacetamide

• ChemBase ID: 368276
• Molecular Formular: C16H20ClNO3
• Molecular Mass: 309.7879
• Monoisotopic Mass: 309.11317119
• SMILES: N(C1CC1)(C(=O)C)Cc1cc(OCC(=C)Cl)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN(C1CC1)C(=O)C
• InChI: InChI=1S/C16H20ClNO3/c1-11(17)10-21-16-8-13(4-7-15(16)20-3)9-18(12(2)19)14-5-6-14/h4,7-8,14H,1,5-6,9-10H2,2-3H3
• InChIKey: OYKLRNIEQUAZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-cyclopropylacetamide
• IUPAC Traditional name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-cyclopropylacetamide
• Synonyms: N-{3-[(2-chloro-2-propen-1-yl)oxy]-4-methoxybenzyl}-N-cyclopropylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2597718
• LogD (pH = 7.4): 2.2597718
• Log P: 2.2597718
• Molar Refractivity: 82.8884 cm^3
• Polarizability: 32.178326 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.35
• LOG S: -2.79
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6