N-[3-(2-chlorophenoxy)propyl]-N-methyl-2-(2-oxoazepan-1-yl)acetamide

• ChemBase ID: 497121
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: N1(C(=O)CCCCC1)CC(=O)N(CCCOc1c(Cl)cccc1)C
• Canonical SMILES: CN(C(=O)CN1CCCCCC1=O)CCCOc1ccccc1Cl
• InChI: InChI=1S/C18H25ClN2O3/c1-20(11-7-13-24-16-9-5-4-8-15(16)19)18(23)14-21-12-6-2-3-10-17(21)22/h4-5,8-9H,2-3,6-7,10-14H2,1H3
• InChIKey: SAYRNCAVRRFSDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-chlorophenoxy)propyl]-N-methyl-2-(2-oxoazepan-1-yl)acetamide
• IUPAC Traditional name: N-[3-(2-chlorophenoxy)propyl]-N-methyl-2-(2-oxoazepan-1-yl)acetamide
• Synonyms: N-[3-(2-chlorophenoxy)propyl]-N-methyl-2-(2-oxoazepan-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.51238
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9596509
• LogD (pH = 7.4): 1.959651
• Log P: 1.959651
• Molar Refractivity: 94.2792 cm^3
• Polarizability: 36.70377 Å^3
• Polar Surface Area: 49.85 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: 2.7
• LOG S: -4.08
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7