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

• ChemBase编号: 836491
• 分子式: C15H18FN3OS
• 平均质量: 307.3863232
• 单一同位素质量: 307.11546143
• SMILES: c1(C(C(=O)NCCc2nccs2)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCc1nccs1)C
• InChI: InChI=1S/C15H18FN3OS/c1-19(2)14(11-4-3-5-12(16)10-11)15(20)18-7-6-13-17-8-9-21-13/h3-5,8-10,14H,6-7H2,1-2H3,(H,18,20)
• InChIKey: OCQKJZFDBBETIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.212082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43840817
• LogD (pH = 7.4): 1.7368689
• Log P: 1.8574626
• 摩尔折射率: 81.2133 cm^3
• 极化性: 31.16449 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: 2.24
• LOG S: -3.35
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6