N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

• ChemBase编号: 433072
• 分子式: C15H19FN4OS
• 平均质量: 322.4009632
• 单一同位素质量: 322.12636047
• SMILES: n1c(scc1CCNC(=O)C(c1cc(F)ccc1)N(C)C)N
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCc1csc(n1)N)C
• InChI: InChI=1S/C15H19FN4OS/c1-20(2)13(10-4-3-5-11(16)8-10)14(21)18-7-6-12-9-22-15(17)19-12/h3-5,8-9,13H,6-7H2,1-2H3,(H2,17,19)(H,18,21)
• InChIKey: CNOJHSNVHVAGRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• IUPAC传统名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• 别名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.381708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.243374
• LogD (pH = 7.4): 1.5997046
• Log P: 1.7210921
• 摩尔折射率: 85.5378 cm^3
• 极化性: 32.312344 Å^3
• 极化表面积: 71.25 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: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.76
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6