methyl 2-(3-methylphenyl)-2-(pyridin-3-ylformamido)acetate

• ChemBase编号: 325832
• 分子式: C16H16N2O3
• 平均质量: 284.30984
• 单一同位素质量: 284.11609238
• SMILES: N(C(=O)c1cnccc1)C(C(=O)OC)c1cc(ccc1)C
• Canonical SMILES: COC(=O)C(c1cccc(c1)C)NC(=O)c1cccnc1
• InChI: InChI=1S/C16H16N2O3/c1-11-5-3-6-12(9-11)14(16(20)21-2)18-15(19)13-7-4-8-17-10-13/h3-10,14H,1-2H3,(H,18,19)
• InChIKey: JLTYZEIQZHRVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-methylphenyl)-2-(pyridin-3-ylformamido)acetate
• IUPAC传统名: methyl 2-(3-methylphenyl)-2-(pyridin-3-ylformamido)acetate
• 别名: methyl (3-methylphenyl)[(pyridin-3-ylcarbonyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 13.844983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8985994
• LogD (pH = 7.4): 1.9035542
• Log P: 1.9036179
• 摩尔折射率: 78.129 cm^3
• 极化性: 29.914564 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.6
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5