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

• ChemBase编号: 845021
• 分子式: C16H17FN4OS2
• 平均质量: 364.4607832
• 单一同位素质量: 364.0827814
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCSc1sc(nn1)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCSc1nnc(s1)C
• InChI: InChI=1S/C16H17FN4OS2/c1-9-12(11-4-3-5-13(17)15(11)19-9)8-14(22)18-6-7-23-16-21-20-10(2)24-16/h3-5,19H,6-8H2,1-2H3,(H,18,22)
• InChIKey: NTEKZYAWXANPBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.204893
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2213638
• LogD (pH = 7.4): 2.2213662
• Log P: 2.2213662
• 摩尔折射率: 96.8334 cm^3
• 极化性: 36.90082 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.95
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6