3,5-dichloro-N-(1-methoxybutan-2-yl)-4-(prop-2-en-1-yloxy)benzamide

• ChemBase ID: 317820
• Molecular Formular: C15H19Cl2NO3
• Molecular Mass: 332.22226
• Monoisotopic Mass: 331.07419883
• SMILES: C(=O)(c1cc(c(c(c1)Cl)OCC=C)Cl)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1cc(Cl)c(c(c1)Cl)OCC=C)CC
• InChI: InChI=1S/C15H19Cl2NO3/c1-4-6-21-14-12(16)7-10(8-13(14)17)15(19)18-11(5-2)9-20-3/h4,7-8,11H,1,5-6,9H2,2-3H3,(H,18,19)
• InChIKey: CVBDFSBRYPEURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-N-(1-methoxybutan-2-yl)-4-(prop-2-en-1-yloxy)benzamide
• IUPAC Traditional name: 3,5-dichloro-N-(1-methoxybutan-2-yl)-4-(prop-2-en-1-yloxy)benzamide
• Synonyms: 4-(allyloxy)-3,5-dichloro-N-[1-(methoxymethyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.400722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7213519
• LogD (pH = 7.4): 3.7213519
• Log P: 3.721352
• Molar Refractivity: 85.2549 cm^3
• Polarizability: 32.862186 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.89
• LOG S: -4.94
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8