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

• ChemBase编号: 332214
• 分子式: C11H13N3OS2
• 平均质量: 267.37042
• 单一同位素质量: 267.05000405
• SMILES: s1c(nnc1C)SCC(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)CSc1nnc(s1)C)CC#C
• InChI: InChI=1S/C11H13N3OS2/c1-4-6-14(7-5-2)10(15)8-16-11-13-12-9(3)17-11/h1,5H,2,6-8H2,3H3
• InChIKey: MRGMLCURNPERBM-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-(prop-2-yn-1-yl)acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide
• 别名: N-allyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-prop-2-yn-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 18.59012
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9502133
• LogD (pH = 7.4): 0.9502155
• Log P: 0.9502156
• 摩尔折射率: 72.6528 cm^3
• 极化性: 26.72529 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 0.94
• LOG S: -1.95
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7