1-[2-(2-chlorophenyl)acetyl]-4-propyl-1,4-diazepan-5-one

• ChemBase ID: 692537
• Molecular Formular: C16H21ClN2O2
• Molecular Mass: 308.80314
• Monoisotopic Mass: 308.1291556
• SMILES: C(=O)(N1CCC(=O)N(CC1)CCC)Cc1c(Cl)cccc1
• Canonical SMILES: CCCN1CCN(CCC1=O)C(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C16H21ClN2O2/c1-2-8-18-10-11-19(9-7-15(18)20)16(21)12-13-5-3-4-6-14(13)17/h3-6H,2,7-12H2,1H3
• InChIKey: MZPUXEJXLAKPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-chlorophenyl)acetyl]-4-propyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[2-(2-chlorophenyl)acetyl]-4-propyl-1,4-diazepan-5-one
• Synonyms: 1-[(2-chlorophenyl)acetyl]-4-propyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9186592
• LogD (pH = 7.4): 1.9186592
• Log P: 1.9186592
• Molar Refractivity: 83.4892 cm^3
• Polarizability: 32.311474 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.76
• LOG S: -1.65
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2