2-(2H-1,3-benzodioxol-5-yloxy)-N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]acetamide

• ChemBase编号: 670893
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: N(C1CC1)(C(=O)COc1cc2c(OCO2)cc1)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)COc1ccc2c(c1)OCO2)C1CC1
• InChI: InChI=1S/C21H23NO5/c1-2-24-17-5-3-4-15(10-17)12-22(16-6-7-16)21(23)13-25-18-8-9-19-20(11-18)27-14-26-19/h3-5,8-11,16H,2,6-7,12-14H2,1H3
• InChIKey: NGCIEJVNTMIDIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]acetamide
• 别名: 2-(1,3-benzodioxol-5-yloxy)-N-cyclopropyl-N-(3-ethoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.511797
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9463751
• LogD (pH = 7.4): 2.9463751
• Log P: 2.9463751
• 摩尔折射率: 99.0239 cm^3
• 极化性: 38.960155 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.79
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 8