2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-(2-fluorophenyl)acetamide

• ChemBase编号: 412187
• 分子式: C26H27FN2O4
• 平均质量: 450.5019832
• 单一同位素质量: 450.19548557
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)Nc1c(F)cccc1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(ccc1OCC(=O)Nc1ccccc1F)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C26H27FN2O4/c1-3-29(4-2)15-20-13-18(19-10-12-24-25(14-19)33-17-32-24)9-11-23(20)31-16-26(30)28-22-8-6-5-7-21(22)27/h5-14H,3-4,15-17H2,1-2H3,(H,28,30)
• InChIKey: FAZANENPDNYAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-(2-fluorophenyl)acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-(2-fluorophenyl)acetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy}-N-(2-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.2139225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7354014
• LogD (pH = 7.4): 3.4245973
• Log P: 4.7960334
• 摩尔折射率: 126.0425 cm^3
• 极化性: 49.259495 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.83
• LOG S: -3.87
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6