1-(diethylamino)-3-{2-methoxy-5-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)methyl]phenoxy}propan-2-ol

• ChemBase ID: 418810
• Molecular Formular: C20H32N4O5
• Molecular Mass: 408.49188
• Monoisotopic Mass: 408.23727014
• SMILES: c1(nonc1C)OCCNCc1cc(OCC(CN(CC)CC)O)c(cc1)OC
• Canonical SMILES: CCN(CC(COc1cc(CNCCOc2nonc2C)ccc1OC)O)CC
• InChI: InChI=1S/C20H32N4O5/c1-5-24(6-2)13-17(25)14-28-19-11-16(7-8-18(19)26-4)12-21-9-10-27-20-15(3)22-29-23-20/h7-8,11,17,21,25H,5-6,9-10,12-14H2,1-4H3
• InChIKey: WMMXDUSVPOOCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diethylamino)-3-{2-methoxy-5-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)methyl]phenoxy}propan-2-ol
• IUPAC Traditional name: 1-(diethylamino)-3-{2-methoxy-5-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)methyl]phenoxy}propan-2-ol
• Synonyms: 1-(diethylamino)-3-{2-methoxy-5-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)methyl]phenoxy}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0790825
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -4.9872518
• LogD (pH = 7.4): -1.9574172
• Log P: 1.2769002
• Molar Refractivity: 111.539 cm^3
• Polarizability: 42.795773 Å^3
• Polar Surface Area: 102.11 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 2
• Log P: 2.84
• LOG S: -1.92
• Polar Surface Area: 102.11 Å^2
• Rotatable Bonds: 10