1-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}azetidin-3-ol

• ChemBase ID: 518788
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: c1(c(n2c(n1)scc2)CN1CC(C1)O)C(=O)N1CCCCCCC1
• Canonical SMILES: OC1CN(C1)Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C17H24N4O2S/c22-13-10-19(11-13)12-14-15(18-17-21(14)8-9-24-17)16(23)20-6-4-2-1-3-5-7-20/h8-9,13,22H,1-7,10-12H2
• InChIKey: QUFPYUKUYPJJKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}azetidin-3-ol
• IUPAC Traditional name: 1-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}azetidin-3-ol
• Synonyms: 1-{[6-(azocan-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}azetidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1488351
• LogD (pH = 7.4): 1.2742765
• Log P: 1.276135
• Molar Refractivity: 105.7699 cm^3
• Polarizability: 35.79962 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -3.2
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 3