N'-(butan-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-(3-phenylprop-2-yn-1-yl)ethanediamide

• ChemBase编号: 348226
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(sc(nn1)CC)NC(=O)C(=O)N(CC#Cc1ccccc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)C(=O)Nc1nnc(s1)CC)CC#Cc1ccccc1)C
• InChI: InChI=1S/C19H22N4O2S/c1-4-14(3)23(13-9-12-15-10-7-6-8-11-15)18(25)17(24)20-19-22-21-16(5-2)26-19/h6-8,10-11,14H,4-5,13H2,1-3H3,(H,20,22,24)
• InChIKey: AADVFIOYJORCIV-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'-(3-phenylprop-2-yn-1-yl)ethanediamide
• IUPAC传统名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-(3-phenylprop-2-yn-1-yl)-N'-(sec-butyl)ethanediamide
• 别名: N-(sec-butyl)-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-(3-phenylprop-2-yn-1-yl)ethanediamide

理论计算性质

JChem

• Acid pKa: 9.697818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5880518
• LogD (pH = 7.4): 3.586006
• Log P: 3.588079
• 摩尔折射率: 102.1395 cm^3
• 极化性: 38.349422 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.62
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8