N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase编号: 448972
• 分子式: C14H15F2N3O4
• 平均质量: 327.2834064
• 单一同位素质量: 327.10306242
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C14H15F2N3O4/c1-23-9-4-2-7(11(15)12(9)16)6-17-10(20)5-3-8-13(21)19-14(22)18-8/h2,4,8H,3,5-6H2,1H3,(H,17,20)(H2,18,19,21,22)
• InChIKey: PHFKSDVTERZBRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.356849
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.03427252
• LogD (pH = 7.4): 0.02961663
• Log P: 0.034332246
• 摩尔折射率: 74.5579 cm^3
• 极化性: 28.294296 Å^3
• 极化表面积: 96.53 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: 3
• Log P: -0.69
• LOG S: -2.31
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6