7-chloro-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 579496
• 分子式: C18H16ClN3O2S
• 平均质量: 373.85654
• 单一同位素质量: 373.06517545
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C18H16ClN3O2S/c1-10-7-13-11(2)15(24-16(13)14(19)8-10)17(23)20-4-3-12-9-22-5-6-25-18(22)21-12/h5-9H,3-4H2,1-2H3,(H,20,23)
• InChIKey: QRZHUOHOAWWXKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3,5-dimethyl-1-benzofuran-2-carboxamide
• 别名: 7-chloro-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-3,5-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.10147
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6010923
• LogD (pH = 7.4): 3.6202865
• Log P: 3.6205368
• 摩尔折射率: 109.8831 cm^3
• 极化性: 37.913017 Å^3
• 极化表面积: 59.54 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: 3.87
• LOG S: -6.84
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 4