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

• ChemBase ID: 457540
• Molecular Formular: C20H32N4O2S
• Molecular Mass: 392.55868
• Monoisotopic Mass: 392.22459728
• SMILES: c1(c(n2c(n1)scc2)CN(C(C)C)CCOC)C(=O)N1CCCCCCC1
• Canonical SMILES: COCCN(C(C)C)Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H32N4O2S/c1-16(2)23(11-13-26-3)15-17-18(21-20-24(17)12-14-27-20)19(25)22-9-7-5-4-6-8-10-22/h12,14,16H,4-11,13,15H2,1-3H3
• InChIKey: BXEFZERGHIJBFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.60224223
• LogD (pH = 7.4): 2.3136163
• Log P: 2.8044024
• Molar Refractivity: 121.9873 cm^3
• Polarizability: 42.096222 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.86
• LOG S: -1.45
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5