N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 561382
• 分子式: C12H12N4O2S
• 平均质量: 276.31428
• 单一同位素质量: 276.06809664
• SMILES: c12n(cc(n1)CCNC(=O)c1c(nco1)C)ccs2
• Canonical SMILES: O=C(c1ocnc1C)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C12H12N4O2S/c1-8-10(18-7-14-8)11(17)13-3-2-9-6-16-4-5-19-12(16)15-9/h4-7H,2-3H2,1H3,(H,13,17)
• InChIKey: OIDRKMSAQKQOMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.089778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11564523
• LogD (pH = 7.4): -0.09647054
• Log P: -0.09621248
• 摩尔折射率: 81.4557 cm^3
• 极化性: 25.957447 Å^3
• 极化表面积: 72.43 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: 1
• Log P: 0.36
• LOG S: -3.55
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4