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

• ChemBase ID: 479470
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: N1(C(=O)CCN(C(=O)Cn2nnnc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C17H22N6O2/c1-2-15-11-21(17(25)12-22-13-18-19-20-22)9-8-16(24)23(15)10-14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3
• InChIKey: QBYSQYJKJUQBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3185555
• LogD (pH = 7.4): 0.31855568
• Log P: 0.31855568
• Molar Refractivity: 105.2208 cm^3
• Polarizability: 35.12884 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.08
• LOG S: -2.62
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5