N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 408165
• 分子式: C14H21NO5S
• 平均质量: 315.38524
• 单一同位素质量: 315.11404378
• SMILES: S1(=O)(=O)CC(N(C(=O)C2=CC(=O)CC(O2)(C)C)CC)CC1
• Canonical SMILES: CCN(C(=O)C1=CC(=O)CC(O1)(C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H21NO5S/c1-4-15(10-5-6-21(18,19)9-10)13(17)12-7-11(16)8-14(2,3)20-12/h7,10H,4-6,8-9H2,1-3H3
• InChIKey: HJOBEUABLHJINI-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-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-6,6-dimethyl-4-oxo-5H-pyran-2-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.369331
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7043258
• LogD (pH = 7.4): -0.7043246
• Log P: -0.70432454
• 摩尔折射率: 78.9892 cm^3
• 极化性: 31.0632 Å^3
• 极化表面积: 80.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.99
• LOG S: -0.66
• 极化表面积: 80.75 Å^2
• 可自由旋转的化学键: 3