N-[(3,4-difluorophenyl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 456460
• 分子式: C14H15F2N3O3
• 平均质量: 311.2840064
• 单一同位素质量: 311.1081478
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1cc(c(cc1)F)F)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H15F2N3O3/c1-18-11(13(21)19(2)14(18)22)6-12(20)17-7-8-3-4-9(15)10(16)5-8/h3-5,11H,6-7H2,1-2H3,(H,17,20)
• InChIKey: JHMFZLHXZTYTBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-(3,4-difluorobenzyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.695892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35069442
• LogD (pH = 7.4): 0.35069424
• Log P: 0.35069445
• 摩尔折射率: 73.1331 cm^3
• 极化性: 27.53853 Å^3
• 极化表面积: 69.72 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: 1
• Log P: -0.78
• LOG S: -2.11
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4