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

• ChemBase编号: 565968
• 分子式: C17H19FN4O2S
• 平均质量: 362.4217632
• 单一同位素质量: 362.12127509
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CSc1oc(nn1)C)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CSc1nnc(o1)C)F
• InChI: InChI=1S/C17H19FN4O2S/c1-4-14-9(2)13-6-12(18)5-11(16(13)20-14)7-19-15(23)8-25-17-22-21-10(3)24-17/h5-6,20H,4,7-8H2,1-3H3,(H,19,23)
• InChIKey: UTRHIJFUHJAMKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.214447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1750424
• LogD (pH = 7.4): 2.1750424
• Log P: 2.1750424
• 摩尔折射率: 97.238 cm^3
• 极化性: 36.864853 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -5.08
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5