2-(2,4-difluorophenoxy)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide

• ChemBase编号: 632398
• 分子式: C13H15F2N3O3
• 平均质量: 299.2733064
• 单一同位素质量: 299.1081478
• SMILES: C1(=O)N(CCNC(=O)COc2c(cc(cc2)F)F)CCN1
• Canonical SMILES: O=C(COc1ccc(cc1F)F)NCCN1CCNC1=O
• InChI: InChI=1S/C13H15F2N3O3/c14-9-1-2-11(10(15)7-9)21-8-12(19)16-3-5-18-6-4-17-13(18)20/h1-2,7H,3-6,8H2,(H,16,19)(H,17,20)
• InChIKey: KXXVRUZPTZOEEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,4-difluorophenoxy)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• 别名: 2-(2,4-difluorophenoxy)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.8746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.040160395
• LogD (pH = 7.4): -0.040161658
• Log P: -0.04016037
• 摩尔折射率: 69.6522 cm^3
• 极化性: 26.316776 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.12
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6