N-ethyl-N-(oxan-2-ylmethyl)-1H-1,3-benzodiazole-2-carboxamide

• ChemBase ID: 357164
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N(CC1OCCCC1)CC
• Canonical SMILES: CCN(C(=O)c1nc2c([nH]1)cccc2)CC1CCCCO1
• InChI: InChI=1S/C16H21N3O2/c1-2-19(11-12-7-5-6-10-21-12)16(20)15-17-13-8-3-4-9-14(13)18-15/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,17,18)
• InChIKey: UVZNNZVZURYGET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(oxan-2-ylmethyl)-1H-1,3-benzodiazole-2-carboxamide
• IUPAC Traditional name: N-ethyl-N-(oxan-2-ylmethyl)-1H-1,3-benzodiazole-2-carboxamide
• Synonyms: N-ethyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-1H-benzimidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.784457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1546316
• LogD (pH = 7.4): 2.1396353
• Log P: 2.155007
• Molar Refractivity: 80.9218 cm^3
• Polarizability: 32.184307 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -3.07
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4