1-benzyl-5-{[2-(diethylamino)ethyl](ethyl)amino}azepan-2-one

• ChemBase ID: 710431
• Molecular Formular: C21H35N3O
• Molecular Mass: 345.5221
• Monoisotopic Mass: 345.27801276
• SMILES: N1(C(=O)CCC(CC1)N(CCN(CC)CC)CC)Cc1ccccc1
• Canonical SMILES: CCN(C1CCN(C(=O)CC1)Cc1ccccc1)CCN(CC)CC
• InChI: InChI=1S/C21H35N3O/c1-4-22(5-2)16-17-23(6-3)20-12-13-21(25)24(15-14-20)18-19-10-8-7-9-11-19/h7-11,20H,4-6,12-18H2,1-3H3
• InChIKey: MCKAOILMJQFWFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-{[2-(diethylamino)ethyl](ethyl)amino}azepan-2-one
• IUPAC Traditional name: 1-benzyl-5-{[2-(diethylamino)ethyl](ethyl)amino}azepan-2-one
• Synonyms: 1-benzyl-5-[[2-(diethylamino)ethyl](ethyl)amino]-2-azepanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6061609
• LogD (pH = 7.4): -0.16929294
• Log P: 2.5959797
• Molar Refractivity: 106.5868 cm^3
• Polarizability: 41.512135 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -0.12
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5