4-methyl-N-{1-[3-(methylsulfanyl)propanoyl]azepan-3-yl}-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 703389
• 分子式: C14H22N4O2S2
• 平均质量: 342.48008
• 单一同位素质量: 342.11841796
• SMILES: c1(C(=O)NC2CN(C(=O)CCSC)CCCC2)c(nns1)C
• Canonical SMILES: CSCCC(=O)N1CCCCC(C1)NC(=O)c1snnc1C
• InChI: InChI=1S/C14H22N4O2S2/c1-10-13(22-17-16-10)14(20)15-11-5-3-4-7-18(9-11)12(19)6-8-21-2/h11H,3-9H2,1-2H3,(H,15,20)
• InChIKey: MKZKQNZVKYQAIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{1-[3-(methylsulfanyl)propanoyl]azepan-3-yl}-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-{1-[3-(methylsulfanyl)propanoyl]azepan-3-yl}-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-methyl-N-{1-[3-(methylthio)propanoyl]azepan-3-yl}-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.622518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1139214
• LogD (pH = 7.4): 1.1136943
• Log P: 1.1139247
• 摩尔折射率: 89.8904 cm^3
• 极化性: 33.914963 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.72
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5