N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetamide

• ChemBase编号: 424511
• 分子式: C19H23NO4S
• 平均质量: 361.45522
• 单一同位素质量: 361.13477922
• SMILES: S1(=O)(=O)CC(N(C(=O)CC2=C(CCC2=O)c2ccccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C19H23NO4S/c1-2-20(15-10-11-25(23,24)13-15)19(22)12-17-16(8-9-18(17)21)14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3
• InChIKey: KERPFRBFIARWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2-(5-oxo-2-phenyl-1-cyclopenten-1-yl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 1.08
• LOG S: -2.76
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 96.6554 cm^3
• 极化性: 38.109406 Å^3
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.13905
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8545257
• LogD (pH = 7.4): 0.85452616
• Log P: 0.85452616