4-(carbamoylmethyl)phenyl 2-chloropyridine-3-carboxylate

• ChemBase编号: 79279
• 分子式: C14H11ClN2O3
• 平均质量: 290.70174
• 单一同位素质量: 290.0458199
• SMILES: O(c1ccc(cc1)CC(=O)N)C(=O)c1cccnc1Cl
• Canonical SMILES: NC(=O)Cc1ccc(cc1)OC(=O)c1cccnc1Cl
• InChI: InChI=1S/C14H11ClN2O3/c15-13-11(2-1-7-17-13)14(19)20-10-5-3-9(4-6-10)8-12(16)18/h1-7H,8H2,(H2,16,18)
• InChIKey: HOVAVPJELRHZDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(carbamoylmethyl)phenyl 2-chloropyridine-3-carboxylate
• IUPAC传统名: 4-(carbamoylmethyl)phenyl 2-chloropyridine-3-carboxylate
• 别名: 4-(2-amino-2-oxoethyl)phenyl 2-chloronicotinate

登记号

• MDL号: MFCD00828953
• PubChem SID: 162044042
• PubChem CID: 2774926

理论计算性质

• Acid pKa: 14.805283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0720358
• LogD (pH = 7.4): 2.0720363
• Log P: 2.0720363
• 摩尔折射率: 74.6999 cm^3
• 极化性: 28.47059 Å^3
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true