1-{2-[(1-benzofuran-2-ylmethyl)(methyl)amino]ethyl}cyclopentan-1-ol

• ChemBase ID: 497069
• Molecular Formular: C17H23NO2
• Molecular Mass: 273.37002
• Monoisotopic Mass: 273.17287898
• SMILES: c1(oc2c(c1)cccc2)CN(CCC1(O)CCCC1)C
• Canonical SMILES: CN(Cc1cc2c(o1)cccc2)CCC1(O)CCCC1
• InChI: InChI=1S/C17H23NO2/c1-18(11-10-17(19)8-4-5-9-17)13-15-12-14-6-2-3-7-16(14)20-15/h2-3,6-7,12,19H,4-5,8-11,13H2,1H3
• InChIKey: VNDZFUKNYGCKRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1-benzofuran-2-ylmethyl)(methyl)amino]ethyl}cyclopentan-1-ol
• IUPAC Traditional name: 1-{2-[(1-benzofuran-2-ylmethyl)(methyl)amino]ethyl}cyclopentan-1-ol
• Synonyms: 1-{2-[(1-benzofuran-2-ylmethyl)(methyl)amino]ethyl}cyclopentanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.741707
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5073403
• LogD (pH = 7.4): 1.1284869
• Log P: 2.6420953
• Molar Refractivity: 80.7798 cm^3
• Polarizability: 32.726105 Å^3
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.29
• LOG S: -3.0
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 5