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

• ChemBase ID: 581484
• Molecular Formular: C23H28N4OS
• Molecular Mass: 408.55962
• Monoisotopic Mass: 408.19838254
• SMILES: c1(c(n2c(n1)scc2)CN1Cc2c(CC1)cccc2)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCc3c(C1)cccc3)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C23H28N4OS/c28-22(26-11-6-2-1-3-7-12-26)21-20(27-14-15-29-23(27)24-21)17-25-13-10-18-8-4-5-9-19(18)16-25/h4-5,8-9,14-15H,1-3,6-7,10-13,16-17H2
• InChIKey: NPAZRBVQMARYSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5849693
• LogD (pH = 7.4): 3.7573254
• Log P: 3.8423564
• Molar Refractivity: 129.6986 cm^3
• Polarizability: 44.647446 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.97
• LOG S: -4.04
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3