3-ethyl-1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazine

• ChemBase编号: 728783
• 分子式: C19H21FN4O2S
• 平均质量: 388.4590432
• 单一同位素质量: 388.13692515
• SMILES: n12c(C(=O)N3CC(NCC3)CC)csc1nc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1csc2n1cc(n2)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C19H21FN4O2S/c1-3-13-9-23(7-6-21-13)18(25)16-11-27-19-22-15(10-24(16)19)12-4-5-17(26-2)14(20)8-12/h4-5,8,10-11,13,21H,3,6-7,9H2,1-2H3
• InChIKey: XEWAAQWLLMSAED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazine
• IUPAC传统名: 3-ethyl-1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazine
• 别名: 3-[(3-ethylpiperazin-1-yl)carbonyl]-6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.028928699
• LogD (pH = 7.4): 1.7066436
• Log P: 2.4325197
• 摩尔折射率: 113.4037 cm^3
• 极化性: 39.80908 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.21
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4