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

• ChemBase ID: 576263
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: N1(C(=O)CCN(C(=O)CCCn2ncnc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C20H27N5O2/c1-2-18-14-23(19(26)9-6-11-24-16-21-15-22-24)12-10-20(27)25(18)13-17-7-4-3-5-8-17/h3-5,7-8,15-16,18H,2,6,9-14H2,1H3
• InChIKey: FYNBAATVWRGVLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2058588
• LogD (pH = 7.4): 1.2061011
• Log P: 1.2061042
• Molar Refractivity: 115.2761 cm^3
• Polarizability: 39.641895 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.2
• LOG S: -2.92
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7