4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl N-methylcarbamate

• ChemBase编号: 84429
• 分子式: C12H11ClN2O2S
• 平均质量: 282.74594
• 单一同位素质量: 282.02297628
• SMILES: n1c(c2ccc(cc2)OC(=O)NC)scc1CCl
• Canonical SMILES: CNC(=O)Oc1ccc(cc1)c1scc(n1)CCl
• InChI: InChI=1S/C12H11ClN2O2S/c1-14-12(16)17-10-4-2-8(3-5-10)11-15-9(6-13)7-18-11/h2-5,7H,6H2,1H3,(H,14,16)
• InChIKey: YFCYXZUOLVQTOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl N-methylcarbamate
• IUPAC传统名: 4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl N-methylcarbamate
• 别名: 4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl N-methylcarbamate

登记号

• MDL号: MFCD01566725
• PubChem SID: 162071545
• PubChem CID: 614468

理论计算性质

• Acid pKa: 14.771895
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8228002
• LogD (pH = 7.4): 2.822913
• Log P: 2.8229144
• 摩尔折射率: 80.4185 cm^3
• 极化性: 27.645874 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true