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

• ChemBase ID: 692996
• Molecular Formular: C23H35N3O4
• Molecular Mass: 417.5417
• Monoisotopic Mass: 417.26275662
• SMILES: n1c(cco1)CN(Cc1c(cc(cc1)OC)OCC(CN1CCCCCCC1)O)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCCCCC1)O)CN(Cc1nocc1)C
• InChI: InChI=1S/C23H35N3O4/c1-25(16-20-10-13-30-24-20)15-19-8-9-22(28-2)14-23(19)29-18-21(27)17-26-11-6-4-3-5-7-12-26/h8-10,13-14,21,27H,3-7,11-12,15-18H2,1-2H3
• InChIKey: GALVXERSSVMBBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.71
• Polar Surface Area: 71.2 Å^2
• Rotatable Bonds: 9
• H Acceptors: 7
• H Donor: 1
• Log P: 3.33

JChem

• Molar Refractivity: 118.3851 cm^3
• Polarizability: 45.978355 Å^3
• Polar Surface Area: 71.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 14.079298
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1024323
• LogD (pH = 7.4): 0.84175503
• Log P: 2.8976035