N-[2-(1H-imidazol-4-yl)ethyl]-2,2-dimethyloxane-4-carboxamide

• ChemBase ID: 831168
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: n1c(c[nH]c1)CCNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H21N3O2/c1-13(2)7-10(4-6-18-13)12(17)15-5-3-11-8-14-9-16-11/h8-10H,3-7H2,1-2H3,(H,14,16)(H,15,17)
• InChIKey: KOQYFFSCYBFTGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2,2-dimethyloxane-4-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2,2-dimethyloxane-4-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.100744
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5530673
• LogD (pH = 7.4): 0.18400607
• Log P: 0.23603295
• Molar Refractivity: 68.9149 cm^3
• Polarizability: 26.743744 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.06
• LOG S: -2.29
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4