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

• ChemBase编号: 686602
• 分子式: C18H17F2NO3
• 平均质量: 333.3292864
• 单一同位素质量: 333.11764985
• SMILES: O1c2c(OCC1CCNC(=O)Cc1cc(c(cc1)F)F)cccc2
• Canonical SMILES: O=C(Cc1ccc(c(c1)F)F)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H17F2NO3/c19-14-6-5-12(9-15(14)20)10-18(22)21-8-7-13-11-23-16-3-1-2-4-17(16)24-13/h1-6,9,13H,7-8,10-11H2,(H,21,22)
• InChIKey: BPKKSPIJNWFJBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.975078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7477117
• LogD (pH = 7.4): 2.7477114
• Log P: 2.7477117
• 摩尔折射率: 84.0993 cm^3
• 极化性: 32.20133 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.74
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5