N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 453511
• 分子式: C15H17F2N3O4
• 平均质量: 341.3099864
• 单一同位素质量: 341.11871248
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1c(c(ccc1F)OC)F)C)C
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)CC1C(=O)N(C(=O)N1C)C)F
• InChI: InChI=1S/C15H17F2N3O4/c1-19-10(14(22)20(2)15(19)23)6-12(21)18-7-8-9(16)4-5-11(24-3)13(8)17/h4-5,10H,6-7H2,1-3H3,(H,18,21)
• InChIKey: LQPNJCBQSANEKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.648452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19302316
• LogD (pH = 7.4): 0.19302295
• Log P: 0.19302318
• 摩尔折射率: 79.5963 cm^3
• 极化性: 30.102863 Å^3
• 极化表面积: 78.95 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: 1
• Log P: -0.72
• LOG S: -2.38
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5