1-(azepan-1-yl)-3-(2-methoxy-4-{[(3-phenylpropyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 435412
• Molecular Formular: C26H38N2O3
• Molecular Mass: 426.59152
• Monoisotopic Mass: 426.28824309
• SMILES: N1(CC(COc2c(cc(cc2)CNCCCc2ccccc2)OC)O)CCCCCC1
• Canonical SMILES: COc1cc(CNCCCc2ccccc2)ccc1OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C26H38N2O3/c1-30-26-18-23(19-27-15-9-12-22-10-5-4-6-11-22)13-14-25(26)31-21-24(29)20-28-16-7-2-3-8-17-28/h4-6,10-11,13-14,18,24,27,29H,2-3,7-9,12,15-17,19-21H2,1H3
• InChIKey: GPKRNZKWXSMVLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-(2-methoxy-4-{[(3-phenylpropyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-(2-methoxy-4-{[(3-phenylpropyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-(2-methoxy-4-{[(3-phenylpropyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079042
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1228092
• LogD (pH = 7.4): 0.30894968
• Log P: 4.3571997
• Molar Refractivity: 126.9256 cm^3
• Polarizability: 49.941826 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.68
• LOG S: -4.09
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 11