N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]oxolane-3-carboxamide

• ChemBase ID: 822869
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)C1COCC1)CC
• Canonical SMILES: CCN(C(=O)C1COCC1)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C17H23N3O3/c1-3-20(17(21)12-7-9-23-11-12)8-6-16-18-14-5-4-13(22-2)10-15(14)19-16/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,18,19)
• InChIKey: FIBIYKVIZYOCHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]oxolane-3-carboxamide
• IUPAC Traditional name: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]oxolane-3-carboxamide
• Synonyms: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]tetrahydrofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.138744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61265284
• LogD (pH = 7.4): 1.0586226
• Log P: 1.0694556
• Molar Refractivity: 87.0163 cm^3
• Polarizability: 34.90203 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -2.85
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6