2-[(2-methyl-4-phenylpyridin-3-yl)formamido]acetamide

• ChemBase编号: 429084
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: c1(C(=O)NCC(=O)N)c(c2ccccc2)ccnc1C
• Canonical SMILES: NC(=O)CNC(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C15H15N3O2/c1-10-14(15(20)18-9-13(16)19)12(7-8-17-10)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,16,19)(H,18,20)
• InChIKey: CGGXSQMEMIYXAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methyl-4-phenylpyridin-3-yl)formamido]acetamide
• IUPAC传统名: 2-[(2-methyl-4-phenylpyridin-3-yl)formamido]acetamide
• 别名: N-(2-amino-2-oxoethyl)-2-methyl-4-phenylnicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.668725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17230241
• LogD (pH = 7.4): 0.2779819
• Log P: 0.27952597
• 摩尔折射率: 75.5107 cm^3
• 极化性: 29.867708 Å^3
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.27
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 4