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

• ChemBase编号: 553119
• 分子式: C18H18N4O2S2
• 平均质量: 386.49112
• 单一同位素质量: 386.08711784
• SMILES: c1(sc(nn1)CCOc1ccc(cc1)C)NC(=O)CSc1ccncc1
• Canonical SMILES: O=C(Nc1nnc(s1)CCOc1ccc(cc1)C)CSc1ccncc1
• InChI: InChI=1S/C18H18N4O2S2/c1-13-2-4-14(5-3-13)24-11-8-17-21-22-18(26-17)20-16(23)12-25-15-6-9-19-10-7-15/h2-7,9-10H,8,11-12H2,1H3,(H,20,22,23)
• InChIKey: GZNVQQJJHOKZGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.32847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7325072
• LogD (pH = 7.4): 2.8324654
• Log P: 2.8344405
• 摩尔折射率: 106.1174 cm^3
• 极化性: 39.54018 Å^3
• 极化表面积: 77.0 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: 2.81
• LOG S: -4.41
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 8