4-benzyl-3-ethyl-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1,4-diazepan-5-one

• ChemBase ID: 431942
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C20H22N4O2S/c1-2-16-13-22(19(26)17-14-23-10-11-27-20(23)21-17)9-8-18(25)24(16)12-15-6-4-3-5-7-15/h3-7,10-11,14,16H,2,8-9,12-13H2,1H3
• InChIKey: JOLDRKVOOQGCNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.324513
• LogD (pH = 7.4): 2.3245442
• Log P: 2.3245447
• Molar Refractivity: 115.9982 cm^3
• Polarizability: 39.641342 Å^3
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -4.49
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 4