N-[2-(3-ethylphenoxy)ethyl]-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase ID: 672529
• Molecular Formular: C21H29NO4
• Molecular Mass: 359.45926
• Monoisotopic Mass: 359.20965841
• SMILES: C1(C(=O)N(CCOc2cc(ccc2)CC)C)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: CCc1cccc(c1)OCCN(C(=O)C1CC(=O)OC21CCCCC2)C
• InChI: InChI=1S/C21H29NO4/c1-3-16-8-7-9-17(14-16)25-13-12-22(2)20(24)18-15-19(23)26-21(18)10-5-4-6-11-21/h7-9,14,18H,3-6,10-13,15H2,1-2H3
• InChIKey: MMCAMEFBMLNINI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-ethylphenoxy)ethyl]-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC Traditional name: N-[2-(3-ethylphenoxy)ethyl]-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• Synonyms: N-[2-(3-ethylphenoxy)ethyl]-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.276562
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4936917
• LogD (pH = 7.4): 3.4936917
• Log P: 3.4936917
• Molar Refractivity: 99.1078 cm^3
• Polarizability: 39.07215 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.1
• LOG S: -4.47
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6