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

• ChemBase编号: 591320
• 分子式: C18H15F3N4O2S
• 平均质量: 408.3975096
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}-1,4-diazepan-5-one
• 别名: 1-({6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}carbonyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.810909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8807862
• LogD (pH = 7.4): 1.8823528
• Log P: 1.882373
• 摩尔折射率: 108.5335 cm^3
• 极化性: 36.61923 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.33
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2