N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-(prop-2-en-1-yl)-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 768670
• 分子式: C18H23NO5S
• 平均质量: 365.44392
• 单一同位素质量: 365.12969384
• SMILES: S1(=O)(=O)CC(N(C(=O)COc2ccc(C(=O)CC)cc2)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)C(=O)COc1ccc(cc1)C(=O)CC
• InChI: InChI=1S/C18H23NO5S/c1-3-10-19(15-9-11-25(22,23)13-15)18(21)12-24-16-7-5-14(6-8-16)17(20)4-2/h3,5-8,15H,1,4,9-13H2,2H3
• InChIKey: VPMLCEWSCCMVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)-2-(4-propanoylphenoxy)acetamide
• 别名: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.344332
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7034842
• LogD (pH = 7.4): 0.7034842
• Log P: 0.7034842
• 摩尔折射率: 94.9648 cm^3
• 极化性: 37.603653 Å^3
• 极化表面积: 80.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.1
• 极化表面积: 80.75 Å^2
• 可自由旋转的化学键: 8