2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylacetamide

• ChemBase ID: 628463
• Molecular Formular: C16H28N6O3
• Molecular Mass: 352.43192
• Monoisotopic Mass: 352.22228879
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N(CC1OCCOC1)C
• Canonical SMILES: O=C(N(CC1COCCO1)C)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C16H28N6O3/c1-20(10-14-13-24-8-9-25-14)16(23)12-22-15(17-18-19-22)11-21-6-4-2-3-5-7-21/h14H,2-13H2,1H3
• InChIKey: LMSZJCSXWHSFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylacetamide
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylacetamide
• Synonyms: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.6384597
• LogD (pH = 7.4): -0.502145
• Log P: -0.42510635
• Molar Refractivity: 105.6357 cm^3
• Polarizability: 35.756847 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.57
• LOG S: 0.86
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 6