[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl](2-methoxyethyl)(pyridin-4-ylmethyl)amine

• ChemBase ID: 706309
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: O1c2c(CC1(C)C)cc(CN(Cc1ccncc1)CCOC)cc2
• Canonical SMILES: COCCN(Cc1ccncc1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H26N2O2/c1-20(2)13-18-12-17(4-5-19(18)24-20)15-22(10-11-23-3)14-16-6-8-21-9-7-16/h4-9,12H,10-11,13-15H2,1-3H3
• InChIKey: RHTCBRCNAPQNQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl](2-methoxyethyl)(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl](2-methoxyethyl)(pyridin-4-ylmethyl)amine
• Synonyms: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-methoxy-N-(pyridin-4-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.58789927
• LogD (pH = 7.4): 2.3377864
• Log P: 2.9538367
• Molar Refractivity: 96.9297 cm^3
• Polarizability: 37.687504 Å^3
• Polar Surface Area: 34.59 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: 2.51
• LOG S: -1.42
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 7