N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-(2-methoxyethyl)-N'-(thiophen-2-ylmethyl)ethanediamide

• ChemBase编号: 432247
• 分子式: C14H18N4O3S2
• 平均质量: 354.44772
• 单一同位素质量: 354.08203246
• SMILES: c1(sc(nn1)CC)NC(=O)C(=O)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)C(=O)Nc1nnc(s1)CC)Cc1cccs1
• InChI: InChI=1S/C14H18N4O3S2/c1-3-11-16-17-14(23-11)15-12(19)13(20)18(6-7-21-2)9-10-5-4-8-22-10/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,17,19)
• InChIKey: XEDXMBUZTICQLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-(2-methoxyethyl)-N'-(thiophen-2-ylmethyl)ethanediamide
• IUPAC传统名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-(2-methoxyethyl)-N'-(thiophen-2-ylmethyl)ethanediamide
• 别名: N'-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-(2-methoxyethyl)-N-(2-thienylmethyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 9.699364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6842083
• LogD (pH = 7.4): 1.6821697
• Log P: 1.6842355
• 摩尔折射率: 90.7496 cm^3
• 极化性: 33.418114 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.26
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8