1-(2-{[(3-hydroxypropyl)amino]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 523268
• Molecular Formular: C18H30N2O5
• Molecular Mass: 354.4412
• Monoisotopic Mass: 354.21547207
• SMILES: c1(OCC(CN2CCOCC2)O)c(CNCCCO)cccc1OC
• Canonical SMILES: OCCCNCc1cccc(c1OCC(CN1CCOCC1)O)OC
• InChI: InChI=1S/C18H30N2O5/c1-23-17-5-2-4-15(12-19-6-3-9-21)18(17)25-14-16(22)13-20-7-10-24-11-8-20/h2,4-5,16,19,21-22H,3,6-14H2,1H3
• InChIKey: DBFLLQUGWQIFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(3-hydroxypropyl)amino]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-(2-{[(3-hydroxypropyl)amino]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 3-({2-[2-hydroxy-3-(4-morpholinyl)propoxy]-3-methoxybenzyl}amino)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072581
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.210312
• LogD (pH = 7.4): -1.6198064
• Log P: -0.24408104
• Molar Refractivity: 96.4462 cm^3
• Polarizability: 38.048615 Å^3
• Polar Surface Area: 83.42 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.17
• LOG S: 0.25
• Polar Surface Area: 83.42 Å^2
• Rotatable Bonds: 10