N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(4-fluorophenoxy)acetamide

• ChemBase编号: 329326
• 分子式: C18H18FNO4
• 平均质量: 331.3382232
• 单一同位素质量: 331.12198628
• SMILES: O1c2c(OCC1CCNC(=O)COc1ccc(F)cc1)cccc2
• Canonical SMILES: O=C(COc1ccc(cc1)F)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H18FNO4/c19-13-5-7-14(8-6-13)22-12-18(21)20-10-9-15-11-23-16-3-1-2-4-17(16)24-15/h1-8,15H,9-12H2,(H,20,21)
• InChIKey: OKUXTDVDEYQUSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(4-fluorophenoxy)acetamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(4-fluorophenoxy)acetamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(4-fluorophenoxy)acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.23
• 极化表面积: 56.79 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.109005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2875733
• LogD (pH = 7.4): 2.2875733
• Log P: 2.2875733
• 摩尔折射率: 85.1231 cm^3
• 极化性: 33.185593 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6