1-(azocan-1-yl)-3-[4-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase ID: 698110
• Molecular Formular: C24H37N3O4
• Molecular Mass: 431.56828
• Monoisotopic Mass: 431.27840668
• SMILES: n1oc(cc1CC)CNCc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCc2onc(c2)CC)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C24H37N3O4/c1-3-20-14-22(31-26-20)16-25-15-19-9-10-23(24(13-19)29-2)30-18-21(28)17-27-11-7-5-4-6-8-12-27/h9-10,13-14,21,25,28H,3-8,11-12,15-18H2,1-2H3
• InChIKey: LTPSWLNGINQFJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-[4-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-[4-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-[4-({[(3-ethyl-5-isoxazolyl)methyl]amino}methyl)-2-methoxyphenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079112
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9673941
• LogD (pH = 7.4): 0.93844754
• Log P: 3.184991
• Molar Refractivity: 122.7085 cm^3
• Polarizability: 47.740185 Å^3
• Polar Surface Area: 79.99 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.7
• LOG S: -3.36
• Polar Surface Area: 79.99 Å^2
• Rotatable Bonds: 9