3-(azocan-1-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide

• ChemBase ID: 843421
• Molecular Formular: C14H26N6OS
• Molecular Mass: 326.46084
• Monoisotopic Mass: 326.18888048
• SMILES: c1(n(nnn1)C)SCCNC(=O)CCN1CCCCCCC1
• Canonical SMILES: O=C(CCN1CCCCCCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C14H26N6OS/c1-19-14(16-17-18-19)22-12-8-15-13(21)7-11-20-9-5-3-2-4-6-10-20/h2-12H2,1H3,(H,15,21)
• InChIKey: XXYJWCAYQAQFQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide
• IUPAC Traditional name: 3-(azocan-1-yl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide
• Synonyms: 3-azocan-1-yl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1741285
• LogD (pH = 7.4): -1.3583515
• Log P: 1.2953709
• Molar Refractivity: 102.836 cm^3
• Polarizability: 34.36141 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -3.6
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7