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

• ChemBase编号: 376114
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: n1nc(sc1CCNC(=O)Cc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CC(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C14H17N3O2S/c1-10-16-17-14(20-10)7-8-15-13(18)9-11-5-3-4-6-12(11)19-2/h3-6H,7-9H2,1-2H3,(H,15,18)
• InChIKey: DKWXXAAWUAZVGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.823638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80281645
• LogD (pH = 7.4): 0.8028194
• Log P: 0.80281943
• 摩尔折射率: 78.9586 cm^3
• 极化性: 29.718273 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: 0.58
• LOG S: -1.82
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6