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

• ChemBase编号: 720271
• 分子式: C13H14N2O3S2
• 平均质量: 310.39186
• 单一同位素质量: 310.04458432
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCCc1c(ncs1)C
• Canonical SMILES: O=C(c1scc2c1OCCO2)NCCc1scnc1C
• InChI: InChI=1S/C13H14N2O3S2/c1-8-10(20-7-15-8)2-3-14-13(16)12-11-9(6-19-12)17-4-5-18-11/h6-7H,2-5H2,1H3,(H,14,16)
• InChIKey: BBFVZBVXCJVWEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.478612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4089849
• LogD (pH = 7.4): 1.4093083
• Log P: 1.4093127
• 摩尔折射率: 76.9424 cm^3
• 极化性: 29.082304 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.04
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4