N'-(butan-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-[(2-fluorophenyl)methyl]ethanediamide

• ChemBase编号: 341594
• 分子式: C17H21FN4O2S
• 平均质量: 364.4376432
• 单一同位素质量: 364.13692515
• SMILES: c1(sc(nn1)CC)NC(=O)C(=O)N(Cc1c(F)cccc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)C(=O)Nc1nnc(s1)CC)Cc1ccccc1F)C
• InChI: InChI=1S/C17H21FN4O2S/c1-4-11(3)22(10-12-8-6-7-9-13(12)18)16(24)15(23)19-17-21-20-14(5-2)25-17/h6-9,11H,4-5,10H2,1-3H3,(H,19,21,23)
• InChIKey: DJGGNIAWDQTYAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(butan-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-[(2-fluorophenyl)methyl]ethanediamide
• IUPAC传统名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-[(2-fluorophenyl)methyl]-N'-(sec-butyl)ethanediamide
• 别名: N-(sec-butyl)-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-(2-fluorobenzyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 9.699154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2569096
• LogD (pH = 7.4): 3.2548702
• Log P: 3.256937
• 摩尔折射率: 96.724 cm^3
• 极化性: 35.505337 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.74
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7