4-[(2-chlorophenyl)methyl]-1-cyclopentyl-1,4-diazepan-5-one

• ChemBase ID: 350359
• Molecular Formular: C17H23ClN2O
• Molecular Mass: 306.83032
• Monoisotopic Mass: 306.14989105
• SMILES: N1(C(=O)CCN(CC1)C1CCCC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1Cl)C1CCCC1
• InChI: InChI=1S/C17H23ClN2O/c18-16-8-4-1-5-14(16)13-20-12-11-19(10-9-17(20)21)15-6-2-3-7-15/h1,4-5,8,15H,2-3,6-7,9-13H2
• InChIKey: ABXCIDSWWSRRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methyl]-1-cyclopentyl-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(2-chlorophenyl)methyl]-1-cyclopentyl-1,4-diazepan-5-one
• Synonyms: 4-(2-chlorobenzyl)-1-cyclopentyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.051201165
• LogD (pH = 7.4): 1.7643499
• Log P: 3.0572698
• Molar Refractivity: 86.2493 cm^3
• Polarizability: 33.723812 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.71
• LOG S: -2.14
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3