3-[(diethylamino)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

• ChemBase ID: 692042
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C(=O)(Nc1cc2c(OCCO2)cc1)c1cc(CN(CC)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1ccc2c(c1)OCCO2)CC
• InChI: InChI=1S/C20H24N2O3/c1-3-22(4-2)14-15-6-5-7-16(12-15)20(23)21-17-8-9-18-19(13-17)25-11-10-24-18/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,21,23)
• InChIKey: QLSLBUFUAAUDIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(diethylamino)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
• IUPAC Traditional name: 3-[(diethylamino)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
• Synonyms: 3-[(diethylamino)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

CALCULATED PROPERTIES

JChem

• Log P: 3.233276
• Molar Refractivity: 100.5888 cm^3
• Polarizability: 37.971897 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.708998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14786147
• LogD (pH = 7.4): 1.8242445

供应商提供(Chembridge)

• Log P: 3.39
• LOG S: -4.58
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1