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

• ChemBase编号: 570778
• 分子式: C27H29FN2O4
• 平均质量: 464.5285632
• 单一同位素质量: 464.21113564
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)Nc1cc(c(cc1)C)F)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(ccc1OCC(=O)Nc1ccc(c(c1)F)C)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C27H29FN2O4/c1-4-30(5-2)15-21-12-19(20-8-11-25-26(13-20)34-17-33-25)7-10-24(21)32-16-27(31)29-22-9-6-18(3)23(28)14-22/h6-14H,4-5,15-17H2,1-3H3,(H,29,31)
• InChIKey: LMAGFJJUWNFRMJ-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-fluoro-4-methylphenyl)acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-(3-fluoro-4-methylphenyl)acetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy}-N-(3-fluoro-4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.512953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2488055
• LogD (pH = 7.4): 3.938051
• Log P: 5.3094544
• 摩尔折射率: 131.0837 cm^3
• 极化性: 51.024647 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.93
• LOG S: -4.3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6