1-{4-[(3,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase ID: 602407
• Molecular Formular: C15H20Cl2N2O2
• Molecular Mass: 331.2375
• Monoisotopic Mass: 330.09018325
• SMILES: N1(C(=O)COC)CCN(Cc2cc(c(cc2)Cl)Cl)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H20Cl2N2O2/c1-21-11-15(20)19-6-2-5-18(7-8-19)10-12-3-4-13(16)14(17)9-12/h3-4,9H,2,5-8,10-11H2,1H3
• InChIKey: HDFPIMGXQHEWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{4-[(3,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• Synonyms: 1-(3,4-dichlorobenzyl)-4-(methoxyacetyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.82484
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2016708
• LogD (pH = 7.4): 2.0478425
• Log P: 2.0825841
• Molar Refractivity: 85.8504 cm^3
• Polarizability: 33.399933 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.4
• LOG S: -3.67
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4