N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-3-(2,6-dimethylphenoxy)azetidine-1-carboxamide

• ChemBase ID: 614437
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(n(nnn1)CCCC)NC(=O)N1CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: CCCCn1nnnc1NC(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C17H24N6O2/c1-4-5-9-23-16(19-20-21-23)18-17(24)22-10-14(11-22)25-15-12(2)7-6-8-13(15)3/h6-8,14H,4-5,9-11H2,1-3H3,(H,18,19,21,24)
• InChIKey: XKQRAYPZFGVWCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-3-(2,6-dimethylphenoxy)azetidine-1-carboxamide
• IUPAC Traditional name: N-(1-butyl-1,2,3,4-tetrazol-5-yl)-3-(2,6-dimethylphenoxy)azetidine-1-carboxamide
• Synonyms: N-(1-butyl-1H-tetrazol-5-yl)-3-(2,6-dimethylphenoxy)azetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.745077
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2712777
• LogD (pH = 7.4): 3.2532985
• Log P: 3.2715123
• Molar Refractivity: 108.5504 cm^3
• Polarizability: 35.498768 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.12
• LOG S: -5.23
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6