4-methylmorpholine methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-sulfanyl-1,2,3,4-tetrahydropyridine-3-carboxylate

• ChemBase编号: 250182
• 分子式: C19H22ClN3O4S
• 平均质量: 423.91368
• 单一同位素质量: 423.10195488
• SMILES: C1(=C(NC(=O)C(C1c1c(Cl)cccc1)C(=O)OC)S)C#N.N1(CCOCC1)C
• Canonical SMILES: CN1CCOCC1.COC(=O)C1C(=O)NC(=C(C1c1ccccc1Cl)C#N)S
• InChI: InChI=1S/C14H11ClN2O3S.C5H11NO/c1-20-14(19)11-10(7-4-2-3-5-9(7)15)8(6-16)13(21)17-12(11)18;1-6-2-4-7-5-3-6/h2-5,10-11,21H,1H3,(H,17,18);2-5H2,1H3
• InChIKey: FQOJELPGFWHXNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methylmorpholine methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-sulfanyl-1,2,3,4-tetrahydropyridine-3-carboxylate
• IUPAC传统名: N-methylmorpholine methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
• 别名: methyl 4-(2-chlorophenyl)-5-cyano-6-mercapto-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate compound with 4-methylmorpholine (1:1)

登记号

• MDL号: MFCD08447219
• PubChem SID: 164306092
• PubChem CID: 43810449

理论计算性质

• Acid pKa: 6.9245906
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4521132
• LogD (pH = 7.4): 1.950626
• Log P: 2.2336445
• 摩尔折射率: 89.8452 cm^3
• 极化性: 30.930841 Å^3
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.63

产品相关信息

• 纯度: 95%
• 成盐信息: (OC4H8N)CH3