1-[3-(5-methylfuran-2-yl)-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase编号: 380213
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: c1(c2c3c(cs2)OCCO3)nc(nn1CC(O)CC)c1oc(cc1)C
• Canonical SMILES: CCC(Cn1nc(nc1c1scc2c1OCCO2)c1ccc(o1)C)O
• InChI: InChI=1S/C17H19N3O4S/c1-3-11(21)8-20-17(15-14-13(9-25-15)22-6-7-23-14)18-16(19-20)12-5-4-10(2)24-12/h4-5,9,11,21H,3,6-8H2,1-2H3
• InChIKey: SREIOHZRLBRUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methylfuran-2-yl)-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC传统名: 1-[3-(5-methylfuran-2-yl)-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-triazol-1-yl]butan-2-ol
• 别名: 1-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.720684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5776546
• LogD (pH = 7.4): 2.5776548
• Log P: 2.5776548
• 摩尔折射率: 125.2712 cm^3
• 极化性: 36.369904 Å^3
• 极化表面积: 82.54 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: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.28
• 极化表面积: 82.54 Å^2
• 可自由旋转的化学键: 5