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

• ChemBase编号: 613002
• 分子式: C15H19ClN4OS2
• 平均质量: 370.92056
• 单一同位素质量: 370.06888093
• SMILES: s1c(nnc1C)SCC(=O)NCC(c1c(Cl)cccc1)N(C)C
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCC(c1ccccc1Cl)N(C)C
• InChI: InChI=1S/C15H19ClN4OS2/c1-10-18-19-15(23-10)22-9-14(21)17-8-13(20(2)3)11-6-4-5-7-12(11)16/h4-7,13H,8-9H2,1-3H3,(H,17,21)
• InChIKey: NECGWWGETBMDFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.174919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68892384
• LogD (pH = 7.4): 2.0356257
• Log P: 2.174136
• 摩尔折射率: 98.1199 cm^3
• 极化性: 37.36921 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: 2.13
• LOG S: -3.72
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7