2-chloro-N-{4-methoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-yl}acetamide

• ChemBase编号: 14612
• 分子式: C15H12ClNO3
• 平均质量: 289.71368
• 单一同位素质量: 289.05057093
• SMILES: c12c(c3c(o1)cccc3)cc(c(c2)NC(=O)CCl)OC
• Canonical SMILES: ClCC(=O)Nc1cc2oc3c(c2cc1OC)cccc3
• InChI: InChI=1S/C15H12ClNO3/c1-19-14-6-10-9-4-2-3-5-12(9)20-13(10)7-11(14)17-15(18)8-16/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: SEBCXKSTMITXLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{4-methoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-yl}acetamide
• IUPAC传统名: 2-chloro-N-{4-methoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-yl}acetamide
• 别名: 2-Chloro-N-(2-methoxy-dibenzofuran-3-yl)-acetamide

登记号

• MDL号: MFCD02336223
• PubChem SID: 160977919
• PubChem CID: 2345090

理论计算性质

• Acid pKa: 11.570962
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7686296
• LogD (pH = 7.4): 2.7686021
• Log P: 2.76863
• 摩尔折射率: 77.3062 cm^3
• 极化性: 31.431908 Å^3
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false