N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2-(thiophen-3-yl)acetamide

• ChemBase编号: 707218
• 分子式: C12H17NO3S2
• 平均质量: 287.39828
• 单一同位素质量: 287.06498541
• SMILES: S1(=O)(=O)CC(N(C(=O)Cc2cscc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)Cc1cscc1
• InChI: InChI=1S/C12H17NO3S2/c1-2-13(11-4-6-18(15,16)9-11)12(14)7-10-3-5-17-8-10/h3,5,8,11H,2,4,6-7,9H2,1H3
• InChIKey: QNGYFNYJIMPQCU-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-(thiophen-3-yl)acetamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-(thiophen-3-yl)acetamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16873708
• LogD (pH = 7.4): 0.16873714
• Log P: 0.16873714
• 摩尔折射率: 71.3866 cm^3
• 极化性: 28.432035 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.06
• LOG S: -1.35
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4