methyl 2-(3-methylphenyl)-2-[2-(pyridin-4-yl)acetamido]acetate

• ChemBase编号: 367746
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: C(NC(=O)Cc1ccncc1)(C(=O)OC)c1cc(ccc1)C
• Canonical SMILES: COC(=O)C(c1cccc(c1)C)NC(=O)Cc1ccncc1
• InChI: InChI=1S/C17H18N2O3/c1-12-4-3-5-14(10-12)16(17(21)22-2)19-15(20)11-13-6-8-18-9-7-13/h3-10,16H,11H2,1-2H3,(H,19,20)
• InChIKey: AXCDNCGVTRDVHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-methylphenyl)-2-[2-(pyridin-4-yl)acetamido]acetate
• IUPAC传统名: methyl 2-(3-methylphenyl)-2-[2-(pyridin-4-yl)acetamido]acetate
• 别名: methyl (3-methylphenyl)[(pyridin-4-ylacetyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 11.853314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7704573
• LogD (pH = 7.4): 1.8820854
• Log P: 1.8837833
• 摩尔折射率: 82.1804 cm^3
• 极化性: 31.96378 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -1.46
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 6