N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

• ChemBase编号: 446527
• 分子式: C16H19ClFN3OS
• 平均质量: 355.8579632
• 单一同位素质量: 355.09213914
• SMILES: s1c(c(nc1CCNC(=O)C(c1c(F)cccc1)N(C)C)C)Cl
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCCc1nc(c(s1)Cl)C)C
• InChI: InChI=1S/C16H19ClFN3OS/c1-10-15(17)23-13(20-10)8-9-19-16(22)14(21(2)3)11-6-4-5-7-12(11)18/h4-7,14H,8-9H2,1-3H3,(H,19,22)
• InChIKey: CJBZXPNUKCZIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.298454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9490402
• LogD (pH = 7.4): 2.729985
• Log P: 2.7588735
• 摩尔折射率: 89.7695 cm^3
• 极化性: 34.90079 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.3
• LOG S: -4.61
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6