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

• ChemBase编号: 467932
• 分子式: C13H18N4OS3
• 平均质量: 342.50322
• 单一同位素质量: 342.06427422
• SMILES: s1c(nnc1C)SCCCNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C13H18N4OS3/c1-9-11(20-8-15-9)4-5-12(18)14-6-3-7-19-13-17-16-10(2)21-13/h8H,3-7H2,1-2H3,(H,14,18)
• InChIKey: WBHHFWRMAZDDOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.705164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3630434
• LogD (pH = 7.4): 1.363375
• Log P: 1.3633792
• 摩尔折射率: 89.4312 cm^3
• 极化性: 33.554047 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.94
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 8