2-(oxan-2-ylmethoxy)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase ID: 664392
• Molecular Formular: C13H21N3O3
• Molecular Mass: 267.32414
• Monoisotopic Mass: 267.15829155
• SMILES: n1[nH]cc(c1)CCNC(=O)COCC1OCCCC1
• Canonical SMILES: O=C(NCCc1c[nH]nc1)COCC1CCCCO1
• InChI: InChI=1S/C13H21N3O3/c17-13(14-5-4-11-7-15-16-8-11)10-18-9-12-3-1-2-6-19-12/h7-8,12H,1-6,9-10H2,(H,14,17)(H,15,16)
• InChIKey: RRMOZEGRPOGFAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-2-ylmethoxy)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(oxan-2-ylmethoxy)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• Synonyms: N-[2-(1H-pyrazol-4-yl)ethyl]-2-(tetrahydro-2H-pyran-2-ylmethoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.227382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19960126
• LogD (pH = 7.4): 0.19974037
• Log P: 0.1997422
• Molar Refractivity: 71.7267 cm^3
• Polarizability: 27.458813 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.2
• LOG S: -2.29
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7