2-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}azetidin-3-yl)pyridine

• ChemBase编号: 357153
• 分子式: C15H14N2O3S
• 平均质量: 302.34826
• 单一同位素质量: 302.07251332
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C15H14N2O3S/c18-15(14-13-12(9-21-14)19-5-6-20-13)17-7-10(8-17)11-3-1-2-4-16-11/h1-4,9-10H,5-8H2
• InChIKey: DMHSQMMAKGBNPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}azetidin-3-yl)pyridine
• IUPAC传统名: 2-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}azetidin-3-yl)pyridine
• 别名: 2-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-3-azetidinyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2703562
• LogD (pH = 7.4): 1.3028973
• Log P: 1.3033297
• 摩尔折射率: 77.4979 cm^3
• 极化性: 29.681107 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.35
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2