2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 783535
• 分子式: C14H16N4OS2
• 平均质量: 320.43304
• 单一同位素质量: 320.07655315
• SMILES: s1c(nnc1C)SCC(=O)N(Cc1cnccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CSc1nnc(s1)C)Cc1cccnc1
• InChI: InChI=1S/C14H16N4OS2/c1-3-7-18(9-12-5-4-6-15-8-12)13(19)10-20-14-17-16-11(2)21-14/h3-6,8H,1,7,9-10H2,2H3
• InChIKey: CKLQYYTXRKGNDJ-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-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-allyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.668879
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1566688
• LogD (pH = 7.4): 1.2279238
• Log P: 1.2289332
• 摩尔折射率: 87.5283 cm^3
• 极化性: 32.81527 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 0.55
• LOG S: -0.7
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7