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

• ChemBase编号: 782193
• 分子式: C12H14N4O3S2
• 平均质量: 326.39456
• 单一同位素质量: 326.05073233
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCCSc1n(cnn1)C
• Canonical SMILES: O=C(c1scc2c1OCCO2)NCCSc1nncn1C
• InChI: InChI=1S/C12H14N4O3S2/c1-16-7-14-15-12(16)20-5-2-13-11(17)10-9-8(6-21-10)18-3-4-19-9/h6-7H,2-5H2,1H3,(H,13,17)
• InChIKey: JSAJEUSGTOSMSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.471982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47269815
• LogD (pH = 7.4): 0.472831
• Log P: 0.47283304
• 摩尔折射率: 82.4725 cm^3
• 极化性: 30.341532 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.01
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5