2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide

• ChemBase编号: 335885
• 分子式: C25H30N4O6
• 平均质量: 482.5289
• 单一同位素质量: 482.2165347
• SMILES: c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NC(CO)(C)C)C
• Canonical SMILES: OCC(NC(=O)COc1ccc(cc1CN(Cc1nonc1C)C)c1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C25H30N4O6/c1-16-20(28-35-27-16)12-29(4)11-19-9-17(18-6-8-22-23(10-18)34-15-33-22)5-7-21(19)32-13-24(31)26-25(2,3)14-30/h5-10,30H,11-15H2,1-4H3,(H,26,31)
• InChIKey: FDNJZOCRHQNFDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.978089
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.77658564
• LogD (pH = 7.4): 1.4351803
• Log P: 1.4553571
• 摩尔折射率: 129.1723 cm^3
• 极化性: 50.818073 Å^3
• 极化表面积: 119.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.1
• 极化表面积: 119.18 Å^2
• 可自由旋转的化学键: 10