[2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-4-yl]methanol

• ChemBase ID: 478677
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: c12c(OCCC(C1)Cc1nccc(c1)CO)cccc2
• Canonical SMILES: OCc1ccnc(c1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H19NO2/c19-12-14-5-7-18-16(11-14)10-13-6-8-20-17-4-2-1-3-15(17)9-13/h1-5,7,11,13,19H,6,8-10,12H2
• InChIKey: DCZFJRFLNMKQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-4-yl]methanol
• IUPAC Traditional name: [2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-4-yl]methanol
• Synonyms: [2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.841756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2399726
• LogD (pH = 7.4): 2.4943175
• Log P: 2.4988859
• Molar Refractivity: 78.5126 cm^3
• Polarizability: 30.483034 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -2.07
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3