2-(furan-2-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-oxoacetamide

• ChemBase编号: 347424
• 分子式: C11H11N3O3S
• 平均质量: 265.28834
• 单一同位素质量: 265.05211223
• SMILES: C(=O)(C(=O)N(Cc1c(nns1)C)C)c1occc1
• Canonical SMILES: CN(C(=O)C(=O)c1ccco1)Cc1snnc1C
• InChI: InChI=1S/C11H11N3O3S/c1-7-9(18-13-12-7)6-14(2)11(16)10(15)8-4-3-5-17-8/h3-5H,6H2,1-2H3
• InChIKey: LQNYDQLCUXTBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-oxoacetamide
• IUPAC传统名: 2-(furan-2-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-oxoacetamide
• 别名: 2-(2-furyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-oxoacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7681631
• LogD (pH = 7.4): 0.768164
• Log P: 0.768164
• 摩尔折射率: 65.5484 cm^3
• 极化性: 24.269402 Å^3
• 极化表面积: 76.3 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: 0.2
• LOG S: -2.62
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4