(1-benzofuran-2-ylmethyl)[(1-ethylpyrrolidin-3-yl)methyl]methylamine

• ChemBase ID: 358779
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: c1(oc2c(c1)cccc2)CN(CC1CN(CC1)CC)C
• Canonical SMILES: CCN1CCC(C1)CN(Cc1cc2c(o1)cccc2)C
• InChI: InChI=1S/C17H24N2O/c1-3-19-9-8-14(12-19)11-18(2)13-16-10-15-6-4-5-7-17(15)20-16/h4-7,10,14H,3,8-9,11-13H2,1-2H3
• InChIKey: HWIZUXATXKUBQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzofuran-2-ylmethyl)[(1-ethylpyrrolidin-3-yl)methyl]methylamine
• IUPAC Traditional name: (1-benzofuran-2-ylmethyl)[(1-ethylpyrrolidin-3-yl)methyl]methylamine
• Synonyms: (1-benzofuran-2-ylmethyl)[(1-ethyl-3-pyrrolidinyl)methyl]methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.1826653
• LogD (pH = 7.4): -0.6227939
• Log P: 2.43497
• Molar Refractivity: 83.6372 cm^3
• Polarizability: 33.671425 Å^3
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.18
• LOG S: -1.23
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 4