(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine

• ChemBase ID: 426942
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(C(Cc2c(C1)cccc2)CN(Cc1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CN(CC1Cc2ccccc2CN1C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H26N2O2/c1-22(13-16-7-8-20-21(11-16)25-10-9-24-20)15-19-12-17-5-3-4-6-18(17)14-23(19)2/h3-8,11,19H,9-10,12-15H2,1-2H3
• InChIKey: FJENJTZFFVLJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine
• IUPAC Traditional name: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amine
• Synonyms: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methyl[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.030058004
• LogD (pH = 7.4): 1.6526598
• Log P: 3.2705483
• Molar Refractivity: 101.1696 cm^3
• Polarizability: 39.379032 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.6
• LOG S: -3.73
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 4