ethyl 2-({[3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-4-yl](methyl)carbamothioyl}amino)acetate

• ChemBase编号: 40026
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: c12C(N(C(=S)NCC(=O)OCC)C)C(COc1c(OC)ccc2)CO
• Canonical SMILES: CCOC(=O)CNC(=S)N(C1C(CO)COc2c1cccc2OC)C
• InChI: InChI=1S/C17H24N2O5S/c1-4-23-14(21)8-18-17(25)19(2)15-11(9-20)10-24-16-12(15)6-5-7-13(16)22-3/h5-7,11,15,20H,4,8-10H2,1-3H3,(H,18,25)
• InChIKey: GSNMSGVXLXAOLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({[3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-4-yl](methyl)carbamothioyl}amino)acetate
• IUPAC传统名: ethyl 2-({[3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-4-yl](methyl)carbamothioyl}amino)acetate
• 别名: ethyl 2-({[[3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl](methyl)amino]carbothioyl} amino)acetate; Ethyl 2-({[[3-(hydroxymethyl)-8-methoxy-3,4-dihydr o-2H-chromen-4-yl](methyl)amino]carbothioyl} amino

登记号

• MDL号: MFCD00243893
• PubChem SID: 162044789
• PubChem CID: 2767443

理论计算性质

• Acid pKa: 13.922321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8388009
• LogD (pH = 7.4): 0.8388008
• Log P: 0.8388058
• 摩尔折射率: 97.5158 cm^3
• 极化性: 38.32855 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 151 - 153 °C; 151-153°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%