N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 605483
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: C(=O)(c1cc2c(OCO2)cc1)N(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H21NO4/c1-3-14-6-4-5-7-16(14)22-11-10-20(2)19(21)15-8-9-17-18(12-15)24-13-23-17/h4-9,12H,3,10-11,13H2,1-2H3
• InChIKey: ZBPHXVRYHIPNFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4965112
• LogD (pH = 7.4): 3.4965115
• Log P: 3.4965115
• Molar Refractivity: 90.8911 cm^3
• Polarizability: 35.02914 Å^3
• Polar Surface Area: 48.0 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: 3.7
• LOG S: -4.75
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6