1-{4-[(cyclohexylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)propan-2-ol

• ChemBase ID: 490128
• Molecular Formular: C21H36N2O3
• Molecular Mass: 364.52214
• Monoisotopic Mass: 364.27259302
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNC1CCCCC1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNC1CCCCC1)O)CC
• InChI: InChI=1S/C21H36N2O3/c1-4-23(5-2)15-19(24)16-26-20-12-11-17(13-21(20)25-3)14-22-18-9-7-6-8-10-18/h11-13,18-19,22,24H,4-10,14-16H2,1-3H3
• InChIKey: WUZGVCLSHUUNLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(cyclohexylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)propan-2-ol
• IUPAC Traditional name: 1-{4-[(cyclohexylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)propan-2-ol
• Synonyms: 1-{4-[(cyclohexylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079108
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4032166
• LogD (pH = 7.4): -1.1444231
• Log P: 3.117448
• Molar Refractivity: 106.7254 cm^3
• Polarizability: 42.249176 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.53
• LOG S: -2.33
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 7