1-{4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 394894
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: n12c(C(=O)N3CCN(C(=O)C)CC3)csc1nc(c2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn2c(n1)scc2C(=O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H20N4O3S/c1-13(24)21-6-8-22(9-7-21)18(25)17-12-27-19-20-16(11-23(17)19)14-4-3-5-15(10-14)26-2/h3-5,10-12H,6-9H2,1-2H3
• InChIKey: VOLPQMKKDBCLAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl}ethanone
• 别名: 3-[(4-acetyl-1-piperazinyl)carbonyl]-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.95909476
• LogD (pH = 7.4): 0.9606429
• Log P: 0.9606626
• 摩尔折射率: 113.8104 cm^3
• 极化性: 39.831238 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.62
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2