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

• ChemBase编号: 610596
• 分子式: C18H15F3N4O2S
• 平均质量: 408.3975096
• 单一同位素质量: 408.0867814
• SMILES: n12c(C(=O)N3CC(=O)NCCC3)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1NCCCN(C1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O2S/c19-18(20,21)12-4-2-11(3-5-12)13-8-25-14(10-28-17(25)23-13)16(27)24-7-1-6-22-15(26)9-24/h2-5,8,10H,1,6-7,9H2,(H,22,26)
• InChIKey: HJAGEDVPMUFZTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}-1,4-diazepan-2-one
• IUPAC传统名: 4-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}-1,4-diazepan-2-one
• 别名: 4-({6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}carbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 13.636892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7037374
• LogD (pH = 7.4): 1.7052999
• Log P: 1.70532
• 摩尔折射率: 108.6995 cm^3
• 极化性: 36.61832 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.5
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2