6-{[(thiophen-2-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol

• ChemBase ID: 556436
• Molecular Formular: C11H18N2O2S
• Molecular Mass: 242.33782
• Monoisotopic Mass: 242.10889883
• SMILES: C1(O)(CNCCOC1)CNCc1sccc1
• Canonical SMILES: OC1(CNCc2cccs2)CNCCOC1
• InChI: InChI=1S/C11H18N2O2S/c14-11(7-12-3-4-15-9-11)8-13-6-10-2-1-5-16-10/h1-2,5,12-14H,3-4,6-9H2
• InChIKey: XDZMUAWPRUAWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(thiophen-2-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-{[(thiophen-2-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol
• Synonyms: 6-{[(2-thienylmethyl)amino]methyl}-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.301257
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.646956
• LogD (pH = 7.4): -2.0045307
• Log P: 0.15500592
• Molar Refractivity: 63.8469 cm^3
• Polarizability: 25.519104 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.08
• LOG S: 0.58
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 4