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

• ChemBase ID: 783344
• Molecular Formular: C21H36N2O3
• Molecular Mass: 364.52214
• Monoisotopic Mass: 364.27259302
• SMILES: N1(CC(COc2c(cc(CN(CCC)C)cc2)OC)O)CCCCCC1
• Canonical SMILES: CCCN(Cc1ccc(c(c1)OC)OCC(CN1CCCCCC1)O)C
• InChI: InChI=1S/C21H36N2O3/c1-4-11-22(2)15-18-9-10-20(21(14-18)25-3)26-17-19(24)16-23-12-7-5-6-8-13-23/h9-10,14,19,24H,4-8,11-13,15-17H2,1-3H3
• InChIKey: PMRNDWFQRUIPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079029
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3770509
• LogD (pH = 7.4): -0.3442895
• Log P: 3.1618748
• Molar Refractivity: 107.5243 cm^3
• Polarizability: 42.24915 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.3
• LOG S: -4.52
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 10