6-(3-chlorophenyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 425357
• 分子式: C17H13ClN4O2S
• 平均质量: 372.82872
• 单一同位素质量: 372.04477436
• SMILES: n12c(C(=O)N(Cc3nocc3)C)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1cn2c(n1)scc2C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C17H13ClN4O2S/c1-21(8-13-5-6-24-20-13)16(23)15-10-25-17-19-14(9-22(15)17)11-3-2-4-12(18)7-11/h2-7,9-10H,8H2,1H3
• InChIKey: SZCUIBFZUWEWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-chlorophenyl)-N-(3-isoxazolylmethyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8172846
• LogD (pH = 7.4): 2.8188353
• Log P: 2.818855
• 摩尔折射率: 107.3631 cm^3
• 极化性: 36.930622 Å^3
• 极化表面积: 63.64 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: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.82
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 4