2-chloro-N-{10,13-dioxa-4-thia-6-azatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-5-yl}acetamide

• ChemBase编号: 252484
• 分子式: C11H9ClN2O3S
• 平均质量: 284.71876
• 单一同位素质量: 284.00224084
• SMILES: c1(nc2c(s1)cc1c(c2)OCCO1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nc2c(s1)cc1c(c2)OCCO1
• InChI: InChI=1S/C11H9ClN2O3S/c12-5-10(15)14-11-13-6-3-7-8(4-9(6)18-11)17-2-1-16-7/h3-4H,1-2,5H2,(H,13,14,15)
• InChIKey: PLSACAYSJPRTBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{10,13-dioxa-4-thia-6-azatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraen-5-yl}acetamide
• IUPAC传统名: 2-chloro-N-{10,13-dioxa-4-thia-6-azatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraen-5-yl}acetamide
• 别名: 2-chloro-N-6,7-dihydro[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylacetamide

登记号

• MDL号: MFCD08444348
• PubChem SID: 164308394
• PubChem CID: 16227242

理论计算性质

• Acid pKa: 10.576592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0859034
• LogD (pH = 7.4): 2.0856338
• Log P: 2.0859084
• 摩尔折射率: 67.1756 cm^3
• 极化性: 26.731173 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.091

产品相关信息

• 纯度: 95%