N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 847037
• 分子式: C16H20N4OS2
• 平均质量: 348.4862
• 单一同位素质量: 348.10785328
• SMILES: s1c(nnc1C)SCCNC(=O)c1c(N2CCCC2)cccc1
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C16H20N4OS2/c1-12-18-19-16(23-12)22-11-8-17-15(21)13-6-2-3-7-14(13)20-9-4-5-10-20/h2-3,6-7H,4-5,8-11H2,1H3,(H,17,21)
• InChIKey: REDLASBFPXANHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(pyrrolidin-1-yl)benzamide
• 别名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-2-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.3086195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3135064
• LogD (pH = 7.4): 2.3140104
• Log P: 2.3140168
• 摩尔折射率: 98.299 cm^3
• 极化性: 35.9931 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.62
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6