N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 589207
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: N(C(=O)COc1cnccc1)(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)OCO2)Cc1cccnc1)COc1cccnc1
• InChI: InChI=1S/C21H19N3O4/c25-21(14-26-18-4-2-8-23-11-18)24(13-17-3-1-7-22-10-17)12-16-5-6-19-20(9-16)28-15-27-19/h1-11H,12-15H2
• InChIKey: XRNCUBDTAVDAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)-2-(pyridin-3-yloxy)acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.49637
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4328815
• LogD (pH = 7.4): 1.5688845
• Log P: 1.5708022
• 摩尔折射率: 100.8997 cm^3
• 极化性: 39.44068 Å^3
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.07
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 7