N-methyl-2-(methylsulfanyl)-N-[1-(1,2-oxazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 595558
• 分子式: C11H13N3O2S2
• 平均质量: 283.36982
• 单一同位素质量: 283.04491867
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)nc(sc1)SC
• Canonical SMILES: CSc1scc(n1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C11H13N3O2S2/c1-7(8-4-5-16-13-8)14(2)10(15)9-6-18-11(12-9)17-3/h4-7H,1-3H3
• InChIKey: WSTGUCGENMXACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-[1-(1,2-oxazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-[1-(1,2-oxazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-2-(methylthio)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.367603
• LogD (pH = 7.4): 2.367603
• Log P: 2.367603
• 摩尔折射率: 72.0247 cm^3
• 极化性: 27.068645 Å^3
• 极化表面积: 59.23 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: 0
• Log P: -0.01
• LOG S: -2.57
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4