2-(dimethyl-1,3-thiazol-5-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}acetamide

• ChemBase编号: 646978
• 分子式: C13H18N4OS3
• 平均质量: 342.50322
• 单一同位素质量: 342.06427422
• SMILES: c1(sc(nc1C)C)CC(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C13H18N4OS3/c1-8-11(20-9(2)15-8)7-12(18)14-5-4-6-19-13-17-16-10(3)21-13/h4-7H2,1-3H3,(H,14,18)
• InChIKey: KIPVIPBTOBDZNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.686948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0399923
• LogD (pH = 7.4): 1.0418515
• Log P: 1.0418752
• 摩尔折射率: 89.1169 cm^3
• 极化性: 33.476242 Å^3
• 极化表面积: 67.77 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: 1.58
• LOG S: -3.05
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 7