1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one

• ChemBase ID: 402831
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: n1n[nH]c(n1)CC(=O)N1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1[nH]nnn1)Cc1ccccc1
• InChI: InChI=1S/C15H20N6O2/c22-13-10-20(9-12-4-2-1-3-5-12)6-7-21(11-13)15(23)8-14-16-18-19-17-14/h1-5,13,22H,6-11H2,(H,16,17,18,19)
• InChIKey: OUEMHDWTMWBELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)ethanone
• Synonyms: 1-benzyl-4-(1H-tetrazol-5-ylacetyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1276083
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.187109
• LogD (pH = 7.4): -2.012972
• Log P: -2.167888
• Molar Refractivity: 87.3442 cm^3
• Polarizability: 32.38106 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.42
• LOG S: -2.46
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 4