N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 573816
• 分子式: C17H17NO5S
• 平均质量: 347.38558
• 单一同位素质量: 347.08274365
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1scc2c1OCCO2)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H17NO5S/c19-17(16-15-14(10-24-16)20-7-8-21-15)18-6-5-11-9-22-12-3-1-2-4-13(12)23-11/h1-4,10-11H,5-9H2,(H,18,19)
• InChIKey: KGVFSCDNWRLJKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.482279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9081563
• LogD (pH = 7.4): 1.9081559
• Log P: 1.9081563
• 摩尔折射率: 87.4624 cm^3
• 极化性: 33.80789 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: 1.91
• LOG S: -3.36
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 4