N-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]acetamide

• ChemBase ID: 517094
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)CCN(C(=O)CNC(=O)C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)CNC(=O)C
• InChI: InChI=1S/C18H25N3O3/c1-3-16-13-20(18(24)11-19-14(2)22)10-9-17(23)21(16)12-15-7-5-4-6-8-15/h4-8,16H,3,9-13H2,1-2H3,(H,19,22)
• InChIKey: GHTXCTZXAGMKIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]acetamide
• IUPAC Traditional name: N-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]acetamide
• Synonyms: N-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.137182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15923163
• LogD (pH = 7.4): 0.159231
• Log P: 0.15923172
• Molar Refractivity: 91.0488 cm^3
• Polarizability: 35.33439 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.01
• LOG S: -2.48
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5