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

• ChemBase编号: 763267
• 分子式: C15H18N4O4S
• 平均质量: 350.39282
• 单一同位素质量: 350.10487608
• SMILES: C(=O)(Nc1scnn1)C(=O)N(CCOc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)C(=O)Nc1nncs1)C
• InChI: InChI=1S/C15H18N4O4S/c1-3-22-11-6-4-5-7-12(11)23-9-8-19(2)14(21)13(20)17-15-18-16-10-24-15/h4-7,10H,3,8-9H2,1-2H3,(H,17,18,20)
• InChIKey: HREAOTRUDGWIRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[2-(2-ethoxyphenoxy)ethyl]-N'-methyl-N-(1,3,4-thiadiazol-2-yl)ethanediamide
• IUPAC传统名: N'-[2-(2-ethoxyphenoxy)ethyl]-N'-methyl-N-(1,3,4-thiadiazol-2-yl)ethanediamide
• 别名: N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-N'-1,3,4-thiadiazol-2-ylethanediamide

理论计算性质

JChem

• Acid pKa: 9.624421
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.113411
• LogD (pH = 7.4): 1.1109886
• Log P: 1.1134422
• 摩尔折射率: 90.9 cm^3
• 极化性: 33.63149 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.07
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 8