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

• ChemBase编号: 396543
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N(CCc1scnc1C)C
• InChI: InChI=1S/C18H24N4O2S/c1-14-16(25-13-20-14)5-7-21(2)18(23)17(15-4-3-6-19-12-15)22-8-10-24-11-9-22/h3-4,6,12-13,17H,5,7-11H2,1-2H3
• InChIKey: QHUCLIFXLRITFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5883325
• LogD (pH = 7.4): 0.74220866
• Log P: 0.74455553
• 摩尔折射率: 98.0258 cm^3
• 极化性: 37.842247 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 0.21
• LOG S: -2.02
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6