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

• ChemBase ID: 698940
• Molecular Formular: C23H33N3O5
• Molecular Mass: 431.52522
• Monoisotopic Mass: 431.24202117
• SMILES: N1(CC(COc2c(cc(cc2)CNCCCOc2cnccc2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(CNCCCOc2cccnc2)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C23H33N3O5/c1-28-23-14-19(15-24-8-3-11-30-21-4-2-7-25-16-21)5-6-22(23)31-18-20(27)17-26-9-12-29-13-10-26/h2,4-7,14,16,20,24,27H,3,8-13,15,17-18H2,1H3
• InChIKey: UMYLDWSMEGVETJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-4-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-methoxy-4-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-[2-methoxy-4-({[3-(3-pyridinyloxy)propyl]amino}methyl)phenoxy]-3-(4-morpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Polarizability: 46.793465 Å^3
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true
• Acid pKa: 14.078627
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.39052
• LogD (pH = 7.4): -1.0554601
• Log P: 0.87239814
• Molar Refractivity: 118.5492 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 12
• H Acceptors: 8
• H Donor: 2
• Log P: 1.79
• LOG S: -1.62