N-(3-fluoro-2-methylphenyl)-2-({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}amino)acetamide

• ChemBase编号: 691071
• 分子式: C19H19FN4OS
• 平均质量: 370.4437632
• 单一同位素质量: 370.12636047
• SMILES: c1(nc(cs1)CCNCC(=O)Nc1c(c(F)ccc1)C)c1cnccc1
• Canonical SMILES: O=C(Nc1cccc(c1C)F)CNCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C19H19FN4OS/c1-13-16(20)5-2-6-17(13)24-18(25)11-22-9-7-15-12-26-19(23-15)14-4-3-8-21-10-14/h2-6,8,10,12,22H,7,9,11H2,1H3,(H,24,25)
• InChIKey: DMFZLINABBOORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-2-methylphenyl)-2-({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}amino)acetamide
• IUPAC传统名: N-(3-fluoro-2-methylphenyl)-2-({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}amino)acetamide
• 别名: N-(3-fluoro-2-methylphenyl)-2-{[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.186725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3093689
• LogD (pH = 7.4): 2.0525224
• Log P: 2.8843784
• 摩尔折射率: 111.2558 cm^3
• 极化性: 38.51547 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.58
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7