N-[(2-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)pent-4-ynamide

• ChemBase ID: 701187
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: N(Cc1c(OC)cccc1)(C(=O)CCC#C)C(COC)C
• Canonical SMILES: COCC(N(C(=O)CCC#C)Cc1ccccc1OC)C
• InChI: InChI=1S/C17H23NO3/c1-5-6-11-17(19)18(14(2)13-20-3)12-15-9-7-8-10-16(15)21-4/h1,7-10,14H,6,11-13H2,2-4H3
• InChIKey: CROREXOAADCDMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)pent-4-ynamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)pent-4-ynamide
• Synonyms: N-(2-methoxybenzyl)-N-(2-methoxy-1-methylethyl)pent-4-ynamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1359835
• LogD (pH = 7.4): 2.1359835
• Log P: 2.1359835
• Molar Refractivity: 83.0879 cm^3
• Polarizability: 32.05976 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.14
• LOG S: -3.14
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9