2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 785029
• 分子式: C19H20N2OS2
• 平均质量: 356.5049
• 单一同位素质量: 356.10170527
• SMILES: n1c(scc1CC(=O)N(CC#Cc1ccccc1)CC=C)SCC
• Canonical SMILES: C=CCN(C(=O)Cc1csc(n1)SCC)CC#Cc1ccccc1
• InChI: InChI=1S/C19H20N2OS2/c1-3-12-21(13-8-11-16-9-6-5-7-10-16)18(22)14-17-15-24-19(20-17)23-4-2/h3,5-7,9-10,15H,1,4,12-14H2,2H3
• InChIKey: SUODGLUGXJKSSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-(3-phenylprop-2-yn-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.791094
• LogD (pH = 7.4): 4.7911105
• Log P: 4.791111
• 摩尔折射率: 100.2548 cm^3
• 极化性: 39.04465 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.78
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 9