1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-methyl-1,4-diazepane

• ChemBase ID: 769110
• Molecular Formular: C18H19ClN4OS
• Molecular Mass: 374.88766
• Monoisotopic Mass: 374.09680993
• SMILES: n12c(C(=O)N3CCN(CCC3)C)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H19ClN4OS/c1-21-7-2-8-22(10-9-21)17(24)16-12-25-18-20-15(11-23(16)18)13-3-5-14(19)6-4-13/h3-6,11-12H,2,7-10H2,1H3
• InChIKey: WUMLPKFKRLXJLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-methyl-1,4-diazepane
• Synonyms: 6-(4-chlorophenyl)-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3851293
• LogD (pH = 7.4): 2.0881555
• Log P: 2.555444
• Molar Refractivity: 112.7462 cm^3
• Polarizability: 39.478878 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.01
• LOG S: -3.88
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 2