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

• ChemBase ID: 819682
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)CCN(C(=O)Cn2ncnc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)Cn1cncn1
• InChI: InChI=1S/C18H23N5O2/c1-2-16-11-21(18(25)12-22-14-19-13-20-22)9-8-17(24)23(16)10-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3
• InChIKey: WFBMKUWCEJLGHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-(1H-1,2,4-triazol-1-ylacetyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6802255
• LogD (pH = 7.4): 0.6804276
• Log P: 0.68043023
• Molar Refractivity: 105.8217 cm^3
• Polarizability: 35.96646 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.81
• LOG S: -2.38
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5