N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 865181
• 分子式: C16H21N3O2S2
• 平均质量: 351.48684
• 单一同位素质量: 351.10751893
• SMILES: s1c(nnc1C)SCC(=O)NC(COc1c(cccc1C)C)C
• Canonical SMILES: CC(NC(=O)CSc1nnc(s1)C)COc1c(C)cccc1C
• InChI: InChI=1S/C16H21N3O2S2/c1-10-6-5-7-11(2)15(10)21-8-12(3)17-14(20)9-22-16-19-18-13(4)23-16/h5-7,12H,8-9H2,1-4H3,(H,17,20)
• InChIKey: XWEYPXIIJOSRLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[2-(2,6-dimethylphenoxy)-1-methylethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.67716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8546717
• LogD (pH = 7.4): 2.854674
• Log P: 2.854674
• 摩尔折射率: 96.0666 cm^3
• 极化性: 36.328106 Å^3
• 极化表面积: 64.11 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: 2.67
• LOG S: -4.05
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7