2-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]oxane-2-carboxamide

• ChemBase ID: 365009
• Molecular Formular: C11H18N4O2S
• Molecular Mass: 270.35122
• Monoisotopic Mass: 270.11504684
• SMILES: n1[nH]c(cn1)SCCNC(=O)C1(OCCCC1)C
• Canonical SMILES: O=C(C1(C)CCCCO1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C11H18N4O2S/c1-11(4-2-3-6-17-11)10(16)12-5-7-18-9-8-13-15-14-9/h8H,2-7H2,1H3,(H,12,16)(H,13,14,15)
• InChIKey: DUWDEPSOZDYYQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]oxane-2-carboxamide
• IUPAC Traditional name: 2-methyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]oxane-2-carboxamide
• Synonyms: 2-methyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.69356245
• LogD (pH = 7.4): 0.4776514
• Log P: 0.69720626
• Molar Refractivity: 70.7654 cm^3
• Polarizability: 27.122417 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.23
• LOG S: -2.68
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5