N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-(pyridin-3-yl)acetamide

• ChemBase编号: 643977
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(sc(nn1)CCOc1cc(ccc1)C)NC(=O)Cc1cnccc1
• Canonical SMILES: O=C(Cc1cccnc1)Nc1nnc(s1)CCOc1cccc(c1)C
• InChI: InChI=1S/C18H18N4O2S/c1-13-4-2-6-15(10-13)24-9-7-17-21-22-18(25-17)20-16(23)11-14-5-3-8-19-12-14/h2-6,8,10,12H,7,9,11H2,1H3,(H,20,22,23)
• InChIKey: TUNPJVRKMSLGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-(pyridin-3-yl)acetamide
• 别名: N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 10.3883915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5962875
• LogD (pH = 7.4): 2.6757517
• Log P: 2.6773221
• 摩尔折射率: 98.4339 cm^3
• 极化性: 36.487415 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.27
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7