2-(methylsulfanyl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 831275
• 分子式: C16H20N4O2S2
• 平均质量: 364.4856
• 单一同位素质量: 364.1027679
• SMILES: c1(nc(sc1)SC)C(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: CSc1scc(n1)C(=O)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C16H20N4O2S2/c1-23-16-19-13(11-24-16)15(21)18-10-14(12-3-2-4-17-9-12)20-5-7-22-8-6-20/h2-4,9,11,14H,5-8,10H2,1H3,(H,18,21)
• InChIKey: CLSQMDSOAVOECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(methylsulfanyl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1,3-thiazole-4-carboxamide
• 别名: 2-(methylthio)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.222181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5841079
• LogD (pH = 7.4): 1.7684468
• Log P: 1.7713842
• 摩尔折射率: 96.3212 cm^3
• 极化性: 37.137627 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -1.5
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6