2-(3,5-dioxomorpholin-4-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide

• ChemBase编号: 393832
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: N1(C(=O)COCC1=O)CC(=O)NC(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: O=C(NC(c1ccccc1C)c1ccncc1)CN1C(=O)COCC1=O
• InChI: InChI=1S/C19H19N3O4/c1-13-4-2-3-5-15(13)19(14-6-8-20-9-7-14)21-16(23)10-22-17(24)11-26-12-18(22)25/h2-9,19H,10-12H2,1H3,(H,21,23)
• InChIKey: XNFSCQWZCRDBJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dioxomorpholin-4-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(3,5-dioxomorpholin-4-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide
• 别名: 2-(3,5-dioxomorpholin-4-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.578939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30210054
• LogD (pH = 7.4): 0.4068174
• Log P: 0.40838256
• 摩尔折射率: 93.406 cm^3
• 极化性: 36.157753 Å^3
• 极化表面积: 88.6 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: 0.94
• LOG S: -1.28
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5