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

• ChemBase编号: 594877
• 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)Nc1cc(F)ccc1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(ccc1OCC(=O)Nc1cccc(c1)F)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C26H27FN2O4/c1-3-29(4-2)15-20-12-18(19-9-11-24-25(13-19)33-17-32-24)8-10-23(20)31-16-26(30)28-22-7-5-6-21(27)14-22/h5-14H,3-4,15-17H2,1-2H3,(H,28,30)
• InChIKey: YQMSUPSWPVWEAR-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-(3-fluorophenyl)acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-(3-fluorophenyl)acetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy}-N-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.349137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7353845
• LogD (pH = 7.4): 3.4246287
• Log P: 4.7960334
• 摩尔折射率: 126.0425 cm^3
• 极化性: 49.25886 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: 5.43
• LOG S: -3.82
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6