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

• ChemBase编号: 540167
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: C1(=O)Nc2c(C1CC(=O)NCc1nnc(s1)CC)cc(cc2)C
• Canonical SMILES: CCc1nnc(s1)CNC(=O)CC1C(=O)Nc2c1cc(C)cc2
• InChI: InChI=1S/C16H18N4O2S/c1-3-14-19-20-15(23-14)8-17-13(21)7-11-10-6-9(2)4-5-12(10)18-16(11)22/h4-6,11H,3,7-8H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: DINIYTCNLFPGKJ-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-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.658864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0658026
• LogD (pH = 7.4): 1.0658021
• Log P: 1.0658045
• 摩尔折射率: 90.5243 cm^3
• 极化性: 33.13678 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.0
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5