6-{[(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)amino]methyl}-1,4-oxazepan-6-ol

• ChemBase ID: 685812
• Molecular Formular: C13H23N3O2S2
• Molecular Mass: 317.47062
• Monoisotopic Mass: 317.12316899
• SMILES: n1c(scc1CCNCC1(O)CNCCOC1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNCC1(O)CNCCOC1
• InChI: InChI=1S/C13H23N3O2S2/c1-19-7-12-16-11(6-20-12)2-3-14-8-13(17)9-15-4-5-18-10-13/h6,14-15,17H,2-5,7-10H2,1H3
• InChIKey: FGSZFOHHUYMQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)amino]methyl}-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-{[(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)amino]methyl}-1,4-oxazepan-6-ol
• Synonyms: 6-{[(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)amino]methyl}-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3022585
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.086422
• LogD (pH = 7.4): -2.4363794
• Log P: -0.04395868
• Molar Refractivity: 83.2635 cm^3
• Polarizability: 33.158928 Å^3
• Polar Surface Area: 66.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.05
• LOG S: 0.08
• Polar Surface Area: 66.41 Å^2
• Rotatable Bonds: 7