2-(2-methyl-1,3-thiazol-4-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 853384
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(N2CCOCC2)c(CNC(=O)Cc2nc(sc2)C)cccn1
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C16H20N4O2S/c1-12-19-14(11-23-12)9-15(21)18-10-13-3-2-4-17-16(13)20-5-7-22-8-6-20/h2-4,11H,5-10H2,1H3,(H,18,21)
• InChIKey: MCCDYIHZHBDACA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.870938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5192152
• LogD (pH = 7.4): 1.1642334
• Log P: 1.186237
• 摩尔折射率: 89.6339 cm^3
• 极化性: 33.79901 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -3.38
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5