2-(dimethylamino)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(3-methylphenyl)acetamide

• ChemBase编号: 552173
• 分子式: C16H22N4OS2
• 平均质量: 350.50208
• 单一同位素质量: 350.12350334
• SMILES: s1c(nnc1C)SCCNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCCSc1nnc(s1)C)N(C)C
• InChI: InChI=1S/C16H22N4OS2/c1-11-6-5-7-13(10-11)14(20(3)4)15(21)17-8-9-22-16-19-18-12(2)23-16/h5-7,10,14H,8-9H2,1-4H3,(H,17,21)
• InChIKey: HTOJAPRINCKJQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.790541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43072912
• LogD (pH = 7.4): 2.0057514
• Log P: 2.2873504
• 摩尔折射率: 98.487 cm^3
• 极化性: 37.226902 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.12
• LOG S: -3.57
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7