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

• ChemBase编号: 436256
• 分子式: C17H19N3O2S2
• 平均质量: 361.48166
• 单一同位素质量: 361.09186886
• SMILES: s1c(nnc1C)SCC(=O)N(CC#Cc1ccccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CSc1nnc(s1)C)CC#Cc1ccccc1
• InChI: InChI=1S/C17H19N3O2S2/c1-14-18-19-17(24-14)23-13-16(21)20(11-12-22-2)10-6-9-15-7-4-3-5-8-15/h3-5,7-8H,10-13H2,1-2H3
• InChIKey: VNNYTTRNDPUZFD-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-(3-phenylprop-2-yn-1-yl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-phenylprop-2-yn-1-yl)acetamide
• 别名: N-(2-methoxyethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-(3-phenylprop-2-yn-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.608305
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.142222
• LogD (pH = 7.4): 2.1422243
• Log P: 2.1422243
• 摩尔折射率: 97.1979 cm^3
• 极化性: 37.22818 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.29
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 9