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

• ChemBase编号: 537471
• 分子式: C16H13N3O4S
• 平均质量: 343.35712
• 单一同位素质量: 343.06267691
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(c1scc2c1OCCO2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C16H13N3O4S/c20-15(14-13-11(9-24-14)21-6-7-22-13)17-8-12-18-19-16(23-12)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,17,20)
• InChIKey: CHHAFOLUCWCDQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.091335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2774256
• LogD (pH = 7.4): 1.2774248
• Log P: 1.2774256
• 摩尔折射率: 97.8472 cm^3
• 极化性: 33.043148 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.11
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 4