N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 514966
• 分子式: C13H14N4O2S
• 平均质量: 290.34086
• 单一同位素质量: 290.08374671
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C13H14N4O2S/c1-8-10(9(2)19-15-8)6-16(3)12(18)11-7-17-4-5-20-13(17)14-11/h4-5,7H,6H2,1-3H3
• InChIKey: FSDBWCVDVQOEJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.89696944
• LogD (pH = 7.4): 0.8970426
• Log P: 0.8970435
• 摩尔折射率: 87.808 cm^3
• 极化性: 27.706844 Å^3
• 极化表面积: 63.64 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.57
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 3