1-(4-aminoazepan-1-yl)-2-(3-chlorophenoxy)ethan-1-one

• ChemBase ID: 502289
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: N1(C(=O)COc2cc(Cl)ccc2)CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)C(=O)COc1cccc(c1)Cl
• InChI: InChI=1S/C14H19ClN2O2/c15-11-3-1-5-13(9-11)19-10-14(18)17-7-2-4-12(16)6-8-17/h1,3,5,9,12H,2,4,6-8,10,16H2
• InChIKey: ZJQXNEUVMZGEKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminoazepan-1-yl)-2-(3-chlorophenoxy)ethan-1-one
• IUPAC Traditional name: 1-(4-aminoazepan-1-yl)-2-(3-chlorophenoxy)ethanone
• Synonyms: 1-[(3-chlorophenoxy)acetyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.586134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7524964
• LogD (pH = 7.4): -1.2091798
• Log P: 1.2665526
• Molar Refractivity: 75.0526 cm^3
• Polarizability: 29.622099 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -2.93
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3