2,4-dichloro-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenol

• ChemBase ID: 758577
• Molecular Formular: C13H14Cl2N2O2
• Molecular Mass: 301.16846
• Monoisotopic Mass: 300.04323306
• SMILES: c1(CN(C(c2nocc2)C)C)c(c(ccc1Cl)O)Cl
• Canonical SMILES: CC(N(Cc1c(Cl)ccc(c1Cl)O)C)c1ccon1
• InChI: InChI=1S/C13H14Cl2N2O2/c1-8(11-5-6-19-16-11)17(2)7-9-10(14)3-4-12(18)13(9)15/h3-6,8,18H,7H2,1-2H3
• InChIKey: ZAHCJRCAGADAPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenol
• IUPAC Traditional name: 2,4-dichloro-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenol
• Synonyms: 2,4-dichloro-3-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3761854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4594443
• LogD (pH = 7.4): 3.2463748
• Log P: 3.5584214
• Molar Refractivity: 76.2175 cm^3
• Polarizability: 29.2187 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -2.23
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4