2-(2H-1,3-benzodioxol-5-yl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 384862
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: C(=O)(N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)Cc1ccc2c(c1)OCO2)Cc1ccncc1)C
• InChI: InChI=1S/C26H28N2O4/c1-19(2)17-30-23-6-3-20(4-7-23)15-28(16-21-9-11-27-12-10-21)26(29)14-22-5-8-24-25(13-22)32-18-31-24/h3-13,19H,14-18H2,1-2H3
• InChIKey: IPMXASKZFLLVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-(4-isobutoxybenzyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0829425
• LogD (pH = 7.4): 4.190923
• Log P: 4.192543
• 摩尔折射率: 122.0238 cm^3
• 极化性: 47.68788 Å^3
• 极化表面积: 60.89 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: 0
• Log P: 3.54
• LOG S: -4.6
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8