5-[(2-chlorophenyl)amino]-4-cyano-1,2-thiazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase编号: 84412
• 分子式: C14H15ClN3O3PS2
• 平均质量: 403.843961
• 单一同位素质量: 402.99809767
• SMILES: n1c(c(c(s1)Nc1ccccc1Cl)C#N)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1nsc(c1C#N)Nc1ccccc1Cl)OCC
• InChI: InChI=1S/C14H15ClN3O3PS2/c1-3-19-22(23,20-4-2)21-13-10(9-16)14(24-18-13)17-12-8-6-5-7-11(12)15/h5-8,17H,3-4H2,1-2H3
• InChIKey: MFBFEJFCZVSRJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)amino]-4-cyano-1,2-thiazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC传统名: 5-[(2-chlorophenyl)amino]-4-cyano-1,2-thiazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
• 别名: 5-(2-chloroanilino)-3-[(diethoxyphosphorothioyl)oxy]isothiazole-4-carbonitrile

登记号

• MDL号: MFCD00125197
• PubChem SID: 162071528
• PubChem CID: 622596

理论计算性质

• Acid pKa: 10.942753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.005354
• LogD (pH = 7.4): 5.0052347
• Log P: 5.005356
• 摩尔折射率: 99.7915 cm^3
• 极化性: 38.766563 Å^3
• 极化表面积: 76.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false