(2-ethoxy-5-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}phenyl)methanol

• ChemBase ID: 410163
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: n1c(noc1CC(C)C)CN(Cc1cc(c(cc1)OCC)CO)CC
• Canonical SMILES: CCOc1ccc(cc1CO)CN(Cc1noc(n1)CC(C)C)CC
• InChI: InChI=1S/C19H29N3O3/c1-5-22(12-18-20-19(25-21-18)9-14(3)4)11-15-7-8-17(24-6-2)16(10-15)13-23/h7-8,10,14,23H,5-6,9,11-13H2,1-4H3
• InChIKey: CXKNFNXOKDPHQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxy-5-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}phenyl)methanol
• IUPAC Traditional name: (2-ethoxy-5-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}phenyl)methanol
• Synonyms: [2-ethoxy-5-({ethyl[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6735735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.735441
• LogD (pH = 7.4): 3.2374072
• Log P: 3.2496364
• Molar Refractivity: 100.3336 cm^3
• Polarizability: 38.02198 Å^3
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.76
• LOG S: -3.08
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 10