(1-benzofuran-2-ylmethyl)(methyl)(oxan-2-ylmethyl)amine

• ChemBase ID: 340521
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: c1(oc2c(c1)cccc2)CN(CC1OCCCC1)C
• Canonical SMILES: CN(Cc1cc2c(o1)cccc2)CC1CCCCO1
• InChI: InChI=1S/C16H21NO2/c1-17(11-14-7-4-5-9-18-14)12-15-10-13-6-2-3-8-16(13)19-15/h2-3,6,8,10,14H,4-5,7,9,11-12H2,1H3
• InChIKey: XQMJHFSANGEEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzofuran-2-ylmethyl)(methyl)(oxan-2-ylmethyl)amine
• IUPAC Traditional name: (1-benzofuran-2-ylmethyl)(methyl)(oxan-2-ylmethyl)amine
• Synonyms: (1-benzofuran-2-ylmethyl)methyl(tetrahydro-2H-pyran-2-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.060270127
• LogD (pH = 7.4): 1.6812588
• Log P: 2.8569248
• Molar Refractivity: 76.175 cm^3
• Polarizability: 30.955143 Å^3
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -2.7
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 4