1-(3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 698699
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: c1(oncc1)CN(Cc1cc(OCC(CN2CCOCC2)O)ccc1)C
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN(Cc1ccno1)C
• InChI: InChI=1S/C19H27N3O4/c1-21(14-19-5-6-20-26-19)12-16-3-2-4-18(11-16)25-15-17(23)13-22-7-9-24-10-8-22/h2-6,11,17,23H,7-10,12-15H2,1H3
• InChIKey: YMTHZXOEXYNZKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-(3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-(3-{[(5-isoxazolylmethyl)(methyl)amino]methyl}phenoxy)-3-(4-morpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078801
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0324743
• LogD (pH = 7.4): 0.59861547
• Log P: 0.9358001
• Molar Refractivity: 100.0521 cm^3
• Polarizability: 38.63861 Å^3
• Polar Surface Area: 71.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.91
• LOG S: -0.25
• Polar Surface Area: 71.2 Å^2
• Rotatable Bonds: 9