ethyl 2-{[(2,6-dichloropyridin-4-yl)carbamoyl]sulfanyl}acetate

• ChemBase编号: 84286
• 分子式: C10H10Cl2N2O3S
• 平均质量: 309.169
• 单一同位素质量: 307.97891855
• SMILES: n1c(cc(cc1Cl)NC(=O)SCC(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)CSC(=O)Nc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C10H10Cl2N2O3S/c1-2-17-9(15)5-18-10(16)13-6-3-7(11)14-8(12)4-6/h3-4H,2,5H2,1H3,(H,13,14,16)
• InChIKey: CFTUIPLOIHWPNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(2,6-dichloropyridin-4-yl)carbamoyl]sulfanyl}acetate
• IUPAC传统名: ethyl 2-{[(2,6-dichloropyridin-4-yl)carbamoyl]sulfanyl}acetate
• 别名: ethyl 2-({[(2,6-dichloro-4-pyridyl)amino]carbonyl}thio)acetate

登记号

• MDL号: MFCD00125011
• PubChem SID: 162071402
• PubChem CID: 2781813

理论计算性质

• Acid pKa: 14.145724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6849995
• LogD (pH = 7.4): 2.6849995
• Log P: 2.6849995
• 摩尔折射率: 74.1655 cm^3
• 极化性: 27.76964 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true