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

• ChemBase ID: 422621
• Molecular Formular: C13H21N3O3
• Molecular Mass: 267.32414
• Monoisotopic Mass: 267.15829155
• SMILES: n1cn(cc1)CCNC(=O)COCC1OCCCC1
• Canonical SMILES: O=C(NCCn1cncc1)COCC1CCCCO1
• InChI: InChI=1S/C13H21N3O3/c17-13(15-5-7-16-6-4-14-11-16)10-18-9-12-3-1-2-8-19-12/h4,6,11-12H,1-3,5,7-10H2,(H,15,17)
• InChIKey: WRACNPTYWVISNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.086567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.742372
• LogD (pH = 7.4): -0.2780356
• Log P: -0.21064919
• Molar Refractivity: 70.6122 cm^3
• Polarizability: 27.465767 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.59
• LOG S: -1.96
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 7