N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 419111
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(c(sc1C)CNC(=O)C(N1CCOCC1)c1cnccc1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)C(c1cccnc1)N1CCOCC1)C
• InChI: InChI=1S/C18H24N4O2S/c1-3-15-16(25-13(2)21-15)12-20-18(23)17(14-5-4-6-19-11-14)22-7-9-24-10-8-22/h4-6,11,17H,3,7-10,12H2,1-2H3,(H,20,23)
• InChIKey: LFKRJVXYUDDXAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.490926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0056493
• LogD (pH = 7.4): 1.0551535
• Log P: 1.0558188
• 摩尔折射率: 97.3313 cm^3
• 极化性: 37.762115 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: 0.66
• LOG S: -1.09
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6