N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 861677
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: c1(C(=O)N(CCOc2cc(cc(c2)C)C)C)oc(cc1)CN1CCCC1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1CCCC1)CCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H28N2O3/c1-16-12-17(2)14-19(13-16)25-11-10-22(3)21(24)20-7-6-18(26-20)15-23-8-4-5-9-23/h6-7,12-14H,4-5,8-11,15H2,1-3H3
• InChIKey: XDGWZSUNYTUILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• Synonyms: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-5-(pyrrolidin-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8997851
• LogD (pH = 7.4): 2.6497238
• Log P: 3.2695727
• Molar Refractivity: 103.9165 cm^3
• Polarizability: 39.358353 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.51
• LOG S: -4.79
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 7