N-(2-methoxyethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 438711
• 分子式: C12H16N4O2S3
• 平均质量: 344.47604
• 单一同位素质量: 344.04353877
• SMILES: s1c(nnc1C)SCC(=O)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)CSc1nnc(s1)C)Cc1nccs1
• InChI: InChI=1S/C12H16N4O2S3/c1-9-14-15-12(21-9)20-8-11(17)16(4-5-18-2)7-10-13-3-6-19-10/h3,6H,4-5,7-8H2,1-2H3
• InChIKey: PMHQIQSLZNJMAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-(2-methoxyethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.663115
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40014368
• LogD (pH = 7.4): 0.40033707
• Log P: 0.40033954
• 摩尔折射率: 86.1014 cm^3
• 极化性: 32.552605 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.01
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 8