6-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-1,4-oxazepan-6-ol

• ChemBase ID: 457790
• Molecular Formular: C13H23N3O3
• Molecular Mass: 269.34002
• Monoisotopic Mass: 269.17394161
• SMILES: c1(c(onc1C)C)CN(CC1(O)CNCCOC1)C
• Canonical SMILES: CN(CC1(O)CNCCOC1)Cc1c(C)noc1C
• InChI: InChI=1S/C13H23N3O3/c1-10-12(11(2)19-15-10)6-16(3)8-13(17)7-14-4-5-18-9-13/h14,17H,4-9H2,1-3H3
• InChIKey: YHGHLQOLTCFTFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-1,4-oxazepan-6-ol
• Synonyms: 6-{[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]methyl}-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.292595
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.8670287
• LogD (pH = 7.4): -2.5596724
• Log P: -0.6793506
• Molar Refractivity: 73.4349 cm^3
• Polarizability: 28.231512 Å^3
• Polar Surface Area: 70.76 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.36
• LOG S: 0.57
• Polar Surface Area: 70.76 Å^2
• Rotatable Bonds: 4