N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 463415
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C1(=O)NC(=O)CN1CC(=O)NC(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: O=C(CN1CC(=O)NC1=O)NC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C19H20N4O3/c1-12-5-6-14(8-13(12)2)18(15-4-3-7-20-9-15)21-16(24)10-23-11-17(25)22-19(23)26/h3-9,18H,10-11H2,1-2H3,(H,21,24)(H,22,25,26)
• InChIKey: GSPPNVIMFZYRNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.617383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9219067
• LogD (pH = 7.4): 0.9825765
• Log P: 0.986056
• 摩尔折射率: 95.5672 cm^3
• 极化性: 36.51379 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -1.21
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5