N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]acetamide

• ChemBase编号: 667855
• 分子式: C14H19N5OS3
• 平均质量: 369.52856
• 单一同位素质量: 369.07517325
• SMILES: c12nc(sc1CCCC2NCC(=O)Nc1sc(nn1)SCC)C
• Canonical SMILES: CCSc1nnc(s1)NC(=O)CNC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C14H19N5OS3/c1-3-21-14-19-18-13(23-14)17-11(20)7-15-9-5-4-6-10-12(9)16-8(2)22-10/h9,15H,3-7H2,1-2H3,(H,17,18,20)
• InChIKey: CYQLDJAKBRDLNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]acetamide
• IUPAC传统名: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]acetamide
• 别名: N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 10.253152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2330451
• LogD (pH = 7.4): 2.494789
• Log P: 2.605424
• 摩尔折射率: 96.8243 cm^3
• 极化性: 36.20302 Å^3
• 极化表面积: 79.8 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: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.62
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6