(2-ethoxy-5-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenyl)methanol

• ChemBase ID: 698046
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: N1(CC(OCCC1)CN1CCCC1)Cc1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C20H32N2O3/c1-2-24-20-7-6-17(12-18(20)16-23)13-22-10-5-11-25-19(15-22)14-21-8-3-4-9-21/h6-7,12,19,23H,2-5,8-11,13-16H2,1H3
• InChIKey: LHBZWZDYBBYMTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxy-5-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenyl)methanol
• IUPAC Traditional name: (2-ethoxy-5-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenyl)methanol
• Synonyms: (2-ethoxy-5-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673586
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6703994
• LogD (pH = 7.4): -0.2957915
• Log P: 1.6720978
• Molar Refractivity: 101.7986 cm^3
• Polarizability: 39.683758 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -2.81
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7