4-benzyl-3-ethyl-1-[2-(methylamino)acetyl]-1,4-diazepan-5-one

• ChemBase ID: 622317
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(C(=O)CCN(C(=O)CNC)CC1CC)Cc1ccccc1
• Canonical SMILES: CNCC(=O)N1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C17H25N3O2/c1-3-15-13-19(17(22)11-18-2)10-9-16(21)20(15)12-14-7-5-4-6-8-14/h4-8,15,18H,3,9-13H2,1-2H3
• InChIKey: SNGLOHOYIJOQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-[2-(methylamino)acetyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-[2-(methylamino)acetyl]-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-(N-methylglycyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 86.3796 cm^3
• Polarizability: 33.796215 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2029188
• LogD (pH = 7.4): -0.65143275
• Log P: 0.7729655

供应商提供(Chembridge)

• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.24
• LOG S: -2.47