1-(2-aminoacetyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one

• ChemBase ID: 825957
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: N1(C(=O)CCN(C(=O)CN)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)CN
• InChI: InChI=1S/C16H23N3O2/c1-2-14-12-18(16(21)10-17)9-8-15(20)19(14)11-13-6-4-3-5-7-13/h3-7,14H,2,8-12,17H2,1H3
• InChIKey: PTCXGFHUHLFUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoacetyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(2-aminoacetyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-glycyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1475172
• LogD (pH = 7.4): -0.46342954
• Log P: 0.3403851
• Molar Refractivity: 81.605 cm^3
• Polarizability: 31.955101 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.01
• LOG S: -2.17
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4