N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 476747
• 分子式: C13H17NO5S
• 平均质量: 299.34278
• 单一同位素质量: 299.08274365
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C13H17NO5S/c1-2-17-9-6-16-5-8(9)14-13(15)12-11-10(7-20-12)18-3-4-19-11/h7-9H,2-6H2,1H3,(H,14,15)/t8-,9-/m0/s1
• InChIKey: NUQYWUVJCRPYKN-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.527869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6844422
• LogD (pH = 7.4): 0.6844419
• Log P: 0.6844422
• 摩尔折射率: 72.0874 cm^3
• 极化性: 28.003616 Å^3
• 极化表面积: 66.02 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: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -1.34
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 4