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

• ChemBase编号: 785385
• 分子式: C13H13Cl2N3O2S
• 平均质量: 346.23222
• 单一同位素质量: 345.01055303
• SMILES: n1nc(sc1CCNC(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCCc1nnc(s1)C
• InChI: InChI=1S/C13H13Cl2N3O2S/c1-8-17-18-13(21-8)4-5-16-12(19)7-20-11-3-2-9(14)6-10(11)15/h2-3,6H,4-5,7H2,1H3,(H,16,19)
• InChIKey: PLBIHTNAHUPSGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.994901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8511409
• LogD (pH = 7.4): 1.8511428
• Log P: 1.8511438
• 摩尔折射率: 83.3452 cm^3
• 极化性: 31.771435 Å^3
• 极化表面积: 64.11 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: 2.39
• LOG S: -3.77
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6