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

• ChemBase ID: 535060
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: c1(c(onc1C)C)CN(Cc1c(cc(cc1)OC)OCC(CN1CCCC1)O)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C22H33N3O4/c1-16-21(17(2)29-23-16)14-24(3)12-18-7-8-20(27-4)11-22(18)28-15-19(26)13-25-9-5-6-10-25/h7-8,11,19,26H,5-6,9-10,12-15H2,1-4H3
• InChIKey: WDSVIAFTVSIUAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-5-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-5-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-(2-{[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]methyl}-5-methoxyphenoxy)-3-pyrrolidin-1-ylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079117
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8028467
• LogD (pH = 7.4): 0.17350148
• Log P: 1.8133571
• Molar Refractivity: 114.8455 cm^3
• Polarizability: 43.982033 Å^3
• Polar Surface Area: 71.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.73
• LOG S: -3.46
• Polar Surface Area: 71.2 Å^2
• Rotatable Bonds: 10