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

• ChemBase编号: 336411
• 分子式: C11H12N4O3S
• 平均质量: 280.30298
• 单一同位素质量: 280.06301126
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: O=C(c1scc2c1OCCO2)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C11H12N4O3S/c1-6-13-8(15-14-6)4-12-11(16)10-9-7(5-19-10)17-2-3-18-9/h5H,2-4H2,1H3,(H,12,16)(H,13,14,15)
• InChIKey: UCIIGAPHIGJMKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40000325
• LogD (pH = 7.4): 0.3910097
• Log P: 0.40045905
• 摩尔折射率: 69.3059 cm^3
• 极化性: 25.44394 Å^3
• 极化表面积: 89.13 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: 2
• Log P: -0.57
• LOG S: -2.07
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 3