2-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 779228
• 分子式: C13H24N2O3S
• 平均质量: 288.40626
• 单一同位素质量: 288.15076364
• SMILES: S1(=O)(=O)CC(N(CC(=O)N(CC(=C)C)CC)C)CC1
• Canonical SMILES: CCN(C(=O)CN(C1CCS(=O)(=O)C1)C)CC(=C)C
• InChI: InChI=1S/C13H24N2O3S/c1-5-15(8-11(2)3)13(16)9-14(4)12-6-7-19(17,18)10-12/h12H,2,5-10H2,1,3-4H3
• InChIKey: USZAWLBEEYVTQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: 2-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8635756
• LogD (pH = 7.4): -0.58494574
• Log P: -0.5799351
• 摩尔折射率: 76.4326 cm^3
• 极化性: 30.630795 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -1.67
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6