2-chloro-N-{10,14-dioxa-4-thia-6-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-5-yl}acetamide

• ChemBase编号: 260523
• 分子式: C12H11ClN2O3S
• 平均质量: 298.74534
• 单一同位素质量: 298.0178909
• SMILES: c1(nc2c(s1)cc1c(c2)OCCCO1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nc2c(s1)cc1c(c2)OCCCO1
• InChI: InChI=1S/C12H11ClN2O3S/c13-6-11(16)15-12-14-7-4-8-9(5-10(7)19-12)18-3-1-2-17-8/h4-5H,1-3,6H2,(H,14,15,16)
• InChIKey: LXGDMWWDRBYQGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{10,14-dioxa-4-thia-6-azatricyclo[7.5.0.0^3,^7]tetradeca-1(9),2,5,7-tetraen-5-yl}acetamide
• IUPAC传统名: 2-chloro-N-{10,14-dioxa-4-thia-6-azatricyclo[7.5.0.0^3,^7]tetradeca-1(9),2,5,7-tetraen-5-yl}acetamide
• 别名: 2-chloro-N-{10,14-dioxa-4-thia-6-azatricyclo[7.5.0.0^{3,7}]tetradeca-1,3(7),5,8-tetraen-5-yl}acetamide

登记号

• PubChem SID: 164316433
• PubChem CID: 71758710

理论计算性质

• Acid pKa: 10.576694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.145863
• LogD (pH = 7.4): 2.1455936
• Log P: 2.1458683
• 摩尔折射率: 72.041 cm^3
• 极化性: 28.557295 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): 3.25

产品相关信息

• 纯度: 95%