(2H-1,3-benzodioxol-4-ylmethyl)[(2-fluorophenyl)methyl](2-methoxyethyl)amine

• ChemBase ID: 760749
• Molecular Formular: C18H20FNO3
• Molecular Mass: 317.3547032
• Monoisotopic Mass: 317.14272173
• SMILES: c1(c2OCOc2ccc1)CN(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(Cc1cccc2c1OCO2)Cc1ccccc1F
• InChI: InChI=1S/C18H20FNO3/c1-21-10-9-20(11-14-5-2-3-7-16(14)19)12-15-6-4-8-17-18(15)23-13-22-17/h2-8H,9-13H2,1H3
• InChIKey: QNLAQJDJXKQFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-4-ylmethyl)[(2-fluorophenyl)methyl](2-methoxyethyl)amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-4-ylmethyl)[(2-fluorophenyl)methyl](2-methoxyethyl)amine
• Synonyms: (1,3-benzodioxol-4-ylmethyl)(2-fluorobenzyl)(2-methoxyethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.226585
• LogD (pH = 7.4): 3.294203
• Log P: 3.3580756
• Molar Refractivity: 86.2401 cm^3
• Polarizability: 33.465008 Å^3
• Polar Surface Area: 30.93 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: -3.5
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 7