N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 477013
• 分子式: C12H15NO5S2
• 平均质量: 317.3812
• 单一同位素质量: 317.03916459
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H15NO5S2/c14-12(13-5-8-1-4-20(15,16)7-8)11-10-9(6-19-11)17-2-3-18-10/h6,8H,1-5,7H2,(H,13,14)
• InChIKey: GKHOJCPFZZAOFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.479179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62879175
• LogD (pH = 7.4): -0.6287921
• Log P: -0.62879175
• 摩尔折射率: 73.8286 cm^3
• 极化性: 28.99537 Å^3
• 极化表面积: 81.7 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: 1
• Log P: -0.98
• LOG S: -0.68
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 3