N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide

• ChemBase编号: 498241
• 分子式: C14H14N4O2S2
• 平均质量: 334.41656
• 单一同位素质量: 334.05581771
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: O=C(N(Cc1snnc1C)C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C14H14N4O2S2/c1-9-12(21-16-15-9)7-17(2)13(19)8-18-14(20)10-5-3-4-6-11(10)22-18/h3-6H,7-8H2,1-2H3
• InChIKey: OHTCUMTZGKHLJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.005878
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2770206
• LogD (pH = 7.4): 1.2770214
• Log P: 1.2770215
• 摩尔折射率: 85.3916 cm^3
• 极化性: 32.413204 Å^3
• 极化表面积: 66.4 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: 1.62
• LOG S: -3.02
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4