2-(1,4-dioxan-2-ylformamido)-N-(2-fluoro-4-methylphenyl)acetamide

• ChemBase编号: 855004
• 分子式: C14H17FN2O4
• 平均质量: 296.2941832
• 单一同位素质量: 296.11723525
• SMILES: C(=O)(C1OCCOC1)NCC(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)CNC(=O)C1COCCO1
• InChI: InChI=1S/C14H17FN2O4/c1-9-2-3-11(10(15)6-9)17-13(18)7-16-14(19)12-8-20-4-5-21-12/h2-3,6,12H,4-5,7-8H2,1H3,(H,16,19)(H,17,18)
• InChIKey: USXYSWNMVPATSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dioxan-2-ylformamido)-N-(2-fluoro-4-methylphenyl)acetamide
• IUPAC传统名: 2-(1,4-dioxan-2-ylformamido)-N-(2-fluoro-4-methylphenyl)acetamide
• 别名: N-{2-[(2-fluoro-4-methylphenyl)amino]-2-oxoethyl}-1,4-dioxane-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.319142
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.58112997
• LogD (pH = 7.4): 0.58108276
• Log P: 0.58113056
• 摩尔折射率: 74.2553 cm^3
• 极化性: 27.852911 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 0.13
• LOG S: -2.78
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4