{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

• ChemBase ID: 316854
• Molecular Formular: C19H26N6O2S
• Molecular Mass: 402.51374
• Monoisotopic Mass: 402.1837951
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1nonc1C)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1)Cc1nonc1C
• InChI: InChI=1S/C19H26N6O2S/c1-14-15(22-27-21-14)12-23(2)13-16-17(20-19-25(16)10-11-28-19)18(26)24-8-6-4-3-5-7-9-24/h10-11H,3-9,12-13H2,1-2H3
• InChIKey: VFADCIUYYXSKKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC Traditional name: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• Synonyms: 1-[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3581856
• LogD (pH = 7.4): 1.6000088
• Log P: 1.6041553
• Molar Refractivity: 120.8289 cm^3
• Polarizability: 40.566944 Å^3
• Polar Surface Area: 79.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.15
• LOG S: -1.69
• Polar Surface Area: 79.77 Å^2
• Rotatable Bonds: 5