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

• ChemBase ID: 742218
• Molecular Formular: C26H38N2O4
• Molecular Mass: 442.59092
• Monoisotopic Mass: 442.28315771
• SMILES: N1(CC(COc2c(cc(cc2)CNCCOc2ccccc2)OC)O)CCCCCCC1
• Canonical SMILES: COc1cc(CNCCOc2ccccc2)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C26H38N2O4/c1-30-26-18-22(19-27-14-17-31-24-10-6-5-7-11-24)12-13-25(26)32-21-23(29)20-28-15-8-3-2-4-9-16-28/h5-7,10-13,18,23,27,29H,2-4,8-9,14-17,19-21H2,1H3
• InChIKey: DQRSTTRALZIWGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079115
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4133885
• LogD (pH = 7.4): 0.40589783
• Log P: 3.9881148
• Molar Refractivity: 128.1102 cm^3
• Polarizability: 50.681004 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.73
• LOG S: -3.46
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 11