N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase ID: 567153
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N3O3/c22-16-11-12(18(24-16)8-3-4-9-18)17(23)19-10-7-15-20-13-5-1-2-6-14(13)21-15/h1-2,5-6,12H,3-4,7-11H2,(H,19,23)(H,20,21)
• InChIKey: HVLZYANSWFUZKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3176098
• LogD (pH = 7.4): 1.5404719
• Log P: 1.5443178
• Molar Refractivity: 86.9652 cm^3
• Polarizability: 35.415627 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -2.37
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 4