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

• ChemBase编号: 849234
• 分子式: C15H19FN4OS
• 平均质量: 322.4009632
• 单一同位素质量: 322.12636047
• SMILES: n1nc(sc1CCNC(=O)C(c1ccc(cc1)F)N(C)C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCc1nnc(s1)C)C
• InChI: InChI=1S/C15H19FN4OS/c1-10-18-19-13(22-10)8-9-17-15(21)14(20(2)3)11-4-6-12(16)7-5-11/h4-7,14H,8-9H2,1-3H3,(H,17,21)
• InChIKey: JPWCQOIUILQFLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.084133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42655912
• LogD (pH = 7.4): 0.9470541
• Log P: 1.0967807
• 摩尔折射率: 85.7768 cm^3
• 极化性: 32.090546 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.55
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6