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

• ChemBase编号: 634193
• 分子式: C16H14N4O3S
• 平均质量: 342.37236
• 单一同位素质量: 342.07866133
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(c1scc2c1OCCO2)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C16H14N4O3S/c21-16(15-14-13(8-24-15)22-5-6-23-14)18-7-11-1-3-12(4-2-11)20-10-17-9-19-20/h1-4,8-10H,5-7H2,(H,18,21)
• InChIKey: RNZCYUKBTQATHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.480205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5972502
• LogD (pH = 7.4): 1.5973465
• Log P: 1.5973481
• 摩尔折射率: 90.0288 cm^3
• 极化性: 33.8083 Å^3
• 极化表面积: 78.27 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: 1.18
• LOG S: -2.7
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4