4-(cyanomethyl)phenyl 2-chloro-6-methoxypyridine-4-carboxylate

• ChemBase编号: 84525
• 分子式: C15H11ClN2O3
• 平均质量: 302.71244
• 单一同位素质量: 302.0458199
• SMILES: n1c(cc(cc1Cl)C(=O)Oc1ccc(cc1)CC#N)OC
• Canonical SMILES: N#CCc1ccc(cc1)OC(=O)c1cc(Cl)nc(c1)OC
• InChI: InChI=1S/C15H11ClN2O3/c1-20-14-9-11(8-13(16)18-14)15(19)21-12-4-2-10(3-5-12)6-7-17/h2-5,8-9H,6H2,1H3
• InChIKey: PFBDLMNYBSTCTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyanomethyl)phenyl 2-chloro-6-methoxypyridine-4-carboxylate
• IUPAC传统名: 4-(cyanomethyl)phenyl 2-chloro-6-methoxypyridine-4-carboxylate
• 别名: 4-(cyanomethyl)phenyl 2-chloro-6-methoxyisonicotinate

登记号

• MDL号: MFCD00179697
• PubChem SID: 162071641
• PubChem CID: 2782171

理论计算性质

• Acid pKa: 14.033768
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.373714
• LogD (pH = 7.4): 3.373714
• Log P: 3.373714
• 摩尔折射率: 78.6337 cm^3
• 极化性: 29.613152 Å^3
• 极化表面积: 72.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true