4-(3,5-dichloro-4-methylbenzoyl)-1,4-oxazepane

• ChemBase ID: 860127
• Molecular Formular: C13H15Cl2NO2
• Molecular Mass: 288.1697
• Monoisotopic Mass: 287.04798409
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)N1CCCOCC1
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1CCOCCC1
• InChI: InChI=1S/C13H15Cl2NO2/c1-9-11(14)7-10(8-12(9)15)13(17)16-3-2-5-18-6-4-16/h7-8H,2-6H2,1H3
• InChIKey: WMOVNANGOBPVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dichloro-4-methylbenzoyl)-1,4-oxazepane
• IUPAC Traditional name: 4-(3,5-dichloro-4-methylbenzoyl)-1,4-oxazepane
• Synonyms: 4-(3,5-dichloro-4-methylbenzoyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8342083
• LogD (pH = 7.4): 2.8342083
• Log P: 2.8342083
• Molar Refractivity: 73.5205 cm^3
• Polarizability: 27.906334 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.35
• LOG S: -3.31
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1