N-(1,1-dioxo-1λ6-thiolan-3-yl)-N,4-diethyl-5-methylthiophene-3-carboxamide

• ChemBase编号: 624371
• 分子式: C14H21NO3S2
• 平均质量: 315.45144
• 单一同位素质量: 315.09628554
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC)c(c(sc1)C)CC
• Canonical SMILES: CCN(C(=O)c1csc(c1CC)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H21NO3S2/c1-4-12-10(3)19-8-13(12)14(16)15(5-2)11-6-7-20(17,18)9-11/h8,11H,4-7,9H2,1-3H3
• InChIKey: XOEUNPBTUHUBPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N,4-diethyl-5-methylthiophene-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N,4-diethyl-5-methylthiophene-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N,4-diethyl-5-methylthiophene-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7924224
• LogD (pH = 7.4): 1.7924227
• Log P: 1.7924227
• 摩尔折射率: 82.0337 cm^3
• 极化性: 31.740084 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: 1.42
• LOG S: -2.71
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4