2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(2-chloro-6-methylphenoxy)ethyl]acetamide

• ChemBase编号: 660980
• 分子式: C13H15ClN4O2S2
• 平均质量: 358.8668
• 单一同位素质量: 358.03249542
• SMILES: s1c(nnc1N)SCC(=O)NCCOc1c(Cl)cccc1C
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C13H15ClN4O2S2/c1-8-3-2-4-9(14)11(8)20-6-5-16-10(19)7-21-13-18-17-12(15)22-13/h2-4H,5-7H2,1H3,(H2,15,17)(H,16,19)
• InChIKey: AEYYWUDBESCYCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(2-chloro-6-methylphenoxy)ethyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(2-chloro-6-methylphenoxy)ethyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[2-(2-chloro-6-methylphenoxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.8024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.26098
• LogD (pH = 7.4): 2.2609816
• Log P: 2.2609816
• 摩尔折射率: 91.1444 cm^3
• 极化性: 34.07628 Å^3
• 极化表面积: 90.13 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: 2
• Log P: 2.14
• LOG S: -3.64
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 7