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

• ChemBase编号: 521692
• 分子式: C28H32N2O5
• 平均质量: 476.56408
• 单一同位素质量: 476.23112213
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)Nc1c(ccc(c1)C)OC)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(ccc1OCC(=O)Nc1cc(C)ccc1OC)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C28H32N2O5/c1-5-30(6-2)16-22-14-20(21-9-12-26-27(15-21)35-18-34-26)8-11-24(22)33-17-28(31)29-23-13-19(3)7-10-25(23)32-4/h7-15H,5-6,16-18H2,1-4H3,(H,29,31)
• InChIKey: WEJCCXSEDXANQS-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-methoxy-5-methylphenyl)acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-(2-methoxy-5-methylphenyl)acetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy}-N-(2-methoxy-5-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.621321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9484384
• LogD (pH = 7.4): 3.6376662
• Log P: 5.0090814
• 摩尔折射率: 137.3305 cm^3
• 极化性: 53.901604 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.02
• LOG S: -3.88
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 6