2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(morpholin-4-yl)butan-2-yl]acetamide

• ChemBase编号: 352727
• 分子式: C13H22N4O2S2
• 平均质量: 330.46938
• 单一同位素质量: 330.11841796
• SMILES: s1c(nnc1C)SCC(=O)NC(CCN1CCOCC1)C
• Canonical SMILES: CC(NC(=O)CSc1nnc(s1)C)CCN1CCOCC1
• InChI: InChI=1S/C13H22N4O2S2/c1-10(3-4-17-5-7-19-8-6-17)14-12(18)9-20-13-16-15-11(2)21-13/h10H,3-9H2,1-2H3,(H,14,18)
• InChIKey: POQDKRRQZNJNDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(morpholin-4-yl)butan-2-yl]acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(morpholin-4-yl)butan-2-yl]acetamide
• 别名: N-(1-methyl-3-morpholin-4-ylpropyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.763346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6258975
• LogD (pH = 7.4): -0.15594643
• Log P: 0.043885473
• 摩尔折射率: 87.391 cm^3
• 极化性: 33.263706 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.08
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7