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

• ChemBase编号: 573135
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: N(C(=O)c1nccnc1)C(C(=O)OC)c1cc(ccc1)C
• Canonical SMILES: COC(=O)C(c1cccc(c1)C)NC(=O)c1cnccn1
• InChI: InChI=1S/C15H15N3O3/c1-10-4-3-5-11(8-10)13(15(20)21-2)18-14(19)12-9-16-6-7-17-12/h3-9,13H,1-2H3,(H,18,19)
• InChIKey: NINXVUASLGWBAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.52739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0717956
• LogD (pH = 7.4): 1.0717955
• Log P: 1.0717958
• 摩尔折射率: 75.6001 cm^3
• 极化性: 29.04967 Å^3
• 极化表面积: 81.18 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.69
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 4