1-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}-1,4-diazepan-5-one

• ChemBase ID: 591320
• Molecular Formular: C18H15F3N4O2S
• Molecular Mass: 408.3975096
• Monoisotopic Mass: 408.0867814
• SMILES: n12c(C(=O)N3CCC(=O)NCC3)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O2S/c19-18(20,21)12-3-1-2-11(8-12)13-9-25-14(10-28-17(25)23-13)16(27)24-6-4-15(26)22-5-7-24/h1-3,8-10H,4-7H2,(H,22,26)
• InChIKey: ZNLREMALVBMUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}-1,4-diazepan-5-one
• Synonyms: 1-({6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}carbonyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.810909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8807862
• LogD (pH = 7.4): 1.8823528
• Log P: 1.882373
• Molar Refractivity: 108.5335 cm^3
• Polarizability: 36.61923 Å^3
• Polar Surface Area: 66.71 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: 2.25
• LOG S: -4.33
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 2