N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

• ChemBase编号: 600105
• 分子式: C16H20FN3O2S2
• 平均质量: 369.4773032
• 单一同位素质量: 369.09809712
• SMILES: s1c(nnc1C)SCCC(=O)N(CCOc1c(F)cccc1)CC
• Canonical SMILES: CCN(C(=O)CCSc1nnc(s1)C)CCOc1ccccc1F
• InChI: InChI=1S/C16H20FN3O2S2/c1-3-20(9-10-22-14-7-5-4-6-13(14)17)15(21)8-11-23-16-19-18-12(2)24-16/h4-7H,3,8-11H2,1-2H3
• InChIKey: JOOFPUYMISMQSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• IUPAC传统名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• 别名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5790083
• LogD (pH = 7.4): 2.5790107
• Log P: 2.579011
• 摩尔折射率: 96.0281 cm^3
• 极化性: 36.198166 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: 2.87
• LOG S: -4.35
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 9