2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase ID: 339895
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: O1c2c(OCC1CNCC(=O)NCc1c(OC)cccc1)cccc2
• Canonical SMILES: COc1ccccc1CNC(=O)CNCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H22N2O4/c1-23-16-7-3-2-6-14(16)10-21-19(22)12-20-11-15-13-24-17-8-4-5-9-18(17)25-15/h2-9,15,20H,10-13H2,1H3,(H,21,22)
• InChIKey: SOLCOSZDSKJXOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
• Synonyms: 2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-(2-methoxybenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.896477
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.64230675
• LogD (pH = 7.4): 1.0736694
• Log P: 1.6432606
• Molar Refractivity: 93.2893 cm^3
• Polarizability: 36.849457 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.53
• LOG S: -3.86
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 7