N-(2-ethylphenyl)-3-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamido]benzamide

• ChemBase编号: 556376
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(=O)n(CC(=O)Nc2cc(C(=O)Nc3c(CC)cccc3)ccc2)cccn1
• Canonical SMILES: CCc1ccccc1NC(=O)c1cccc(c1)NC(=O)Cn1cccnc1=O
• InChI: InChI=1S/C21H20N4O3/c1-2-15-7-3-4-10-18(15)24-20(27)16-8-5-9-17(13-16)23-19(26)14-25-12-6-11-22-21(25)28/h3-13H,2,14H2,1H3,(H,23,26)(H,24,27)
• InChIKey: MRCQGZXRYMTXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethylphenyl)-3-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamido]benzamide
• IUPAC传统名: N-(2-ethylphenyl)-3-[2-(2-oxopyrimidin-1-yl)acetamido]benzamide
• 别名: N-(2-ethylphenyl)-3-{[(2-oxopyrimidin-1(2H)-yl)acetyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 12.178038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5394297
• LogD (pH = 7.4): 2.5394225
• Log P: 2.5394297
• 摩尔折射率: 109.5131 cm^3
• 极化性: 39.760017 Å^3
• 极化表面积: 90.87 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: 2
• Log P: 1.21
• LOG S: -2.98
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6