{2,4,6-trimethyl-3-[({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]phenyl}methanol

• ChemBase ID: 741940
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: n1c(onc1CNCc1c(c(c(cc1C)C)CO)C)C1OCCC1
• Canonical SMILES: OCc1c(C)cc(c(c1C)CNCc1noc(n1)C1CCCO1)C
• InChI: InChI=1S/C18H25N3O3/c1-11-7-12(2)15(10-22)13(3)14(11)8-19-9-17-20-18(24-21-17)16-5-4-6-23-16/h7,16,19,22H,4-6,8-10H2,1-3H3
• InChIKey: CNVVFLORXBGJSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2,4,6-trimethyl-3-[({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]phenyl}methanol
• IUPAC Traditional name: {2,4,6-trimethyl-3-[({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]phenyl}methanol
• Synonyms: {2,4,6-trimethyl-3-[({[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]phenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066608
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6940753
• LogD (pH = 7.4): 2.7231174
• Log P: 2.7806928
• Molar Refractivity: 94.1653 cm^3
• Polarizability: 35.32391 Å^3
• Polar Surface Area: 80.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.27
• LOG S: -0.84
• Polar Surface Area: 80.41 Å^2
• Rotatable Bonds: 6