(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase ID: 683159
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N(Cc1cc2c(OCCO2)cc1)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1ccccn1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H24N2O3/c1-2-8-21-17(4-1)14-22(15-18-5-3-9-23-18)13-16-6-7-19-20(12-16)25-11-10-24-19/h1-2,4,6-8,12,18H,3,5,9-11,13-15H2
• InChIKey: KOGNZXAUKXZAGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC Traditional name: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• Synonyms: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1164747
• LogD (pH = 7.4): 2.3373113
• Log P: 2.4346368
• Molar Refractivity: 95.7463 cm^3
• Polarizability: 37.704826 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.14
• LOG S: -1.2
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 6