2-(2-oxopyrrolidin-1-yl)-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 555841
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: N1(C(=O)CCC1)CC(=O)N(CC=C)CCSc1ccccc1
• Canonical SMILES: C=CCN(C(=O)CN1CCCC1=O)CCSc1ccccc1
• InChI: InChI=1S/C17H22N2O2S/c1-2-10-18(12-13-22-15-7-4-3-5-8-15)17(21)14-19-11-6-9-16(19)20/h2-5,7-8H,1,6,9-14H2
• InChIKey: HAHOMTAAXABUCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxopyrrolidin-1-yl)-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(2-oxopyrrolidin-1-yl)-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(2-oxopyrrolidin-1-yl)-N-[2-(phenylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.429783
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.663962
• LogD (pH = 7.4): 1.663962
• Log P: 1.663962
• 摩尔折射率: 91.0686 cm^3
• 极化性: 35.075073 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.18
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8