N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 664843
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C18H22N4OS/c1-5-16-21-22-17(24-16)9-19-15(23)8-13-12(4)20-18-11(3)6-10(2)7-14(13)18/h6-7,20H,5,8-9H2,1-4H3,(H,19,23)
• InChIKey: JWSJNYRJZCKTOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.400746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.749178
• LogD (pH = 7.4): 2.7491794
• Log P: 2.7491798
• 摩尔折射率: 98.7415 cm^3
• 极化性: 37.65497 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.65
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5